8441 lines
354 KiB
Plaintext
8441 lines
354 KiB
Plaintext
|
||
|
||
************************************************************************
|
||
*************** Dalton - An Electronic Structure Program ***************
|
||
************************************************************************
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|
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This is output from DALTON release Dalton2017.alpha (2017)
|
||
( Web site: http://daltonprogram.org )
|
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|
||
----------------------------------------------------------------------------
|
||
|
||
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,
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||
"The Dalton quantum chemistry program system",
|
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
|
||
|
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
|
||
|
||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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||
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)
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||
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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||
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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||
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)
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||
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
|
||
Paal Dahle, University of Oslo, Norway (Parallelization)
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||
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)
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||
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)
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||
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)
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||
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)
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||
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 17:24:12 2019
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||
Host name : nazare070.cluster
|
||
|
||
* Work memory size : 6400000000 = 47.684 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ
|
||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
|
||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
|
||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
|
||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
|
||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
|
||
**INTEGRALS
|
||
.DIPLEN
|
||
.DEROVL
|
||
.DERHAM
|
||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
|
||
3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVTZ
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
AtomTypes=2 Charge=0 Cartesian
|
||
Charge=3.0 Atoms=1
|
||
Li 0.0000000 0.0000000000 0.000
|
||
Charge=1.0 Atoms=1
|
||
H 0.00000000 0.0000000000 2.800
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
|
||
*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
|
||
|
||
|
||
The two title cards from your ".mol" input:
|
||
------------------------------------------------------------------------
|
||
1: CO/Scan
|
||
2: Dalton Run w/o symmetry
|
||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
|
||
--------------------
|
||
Nuclear charge: 3.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 3 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
|
||
|
||
Atomic type no. 2
|
||
--------------------
|
||
Nuclear charge: 1.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 1 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
||
@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
||
Symmetry class found: C(oo,v)
|
||
|
||
Symmetry Independent Centres
|
||
----------------------------
|
||
3 : 0.00000000 0.00000000 -0.35169115 Isotope 1
|
||
1 : 0.00000000 0.00000000 2.44830885 Isotope 1
|
||
|
||
The following elements were found: X Y
|
||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
||
@ Full point group is: C(oo,v)
|
||
@ Represented as: C2v
|
||
|
||
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
E | E C2z Oxz Oyz
|
||
C2z | C2z E Oyz Oxz
|
||
Oxz | Oxz Oyz E C2z
|
||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
|
||
B1 | 1 -1 1 -1
|
||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
|
||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
Li 7.016005
|
||
H 1.007825
|
||
|
||
Total mass: 8.023830 amu
|
||
Natural abundance: 92.486 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
|
||
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 4.0000 65 50
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3516911500
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.4483088500
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li z 3
|
||
2 H z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 Li x 1
|
||
4 H x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 Li y 2
|
||
6 H y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
Li H
|
||
------ ------
|
||
Li : 0.000000
|
||
H : 1.481696 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 1.481696
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 1.934691 0.000000 1.000000 0.000000
|
||
IC 1.934691 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 261219.49 MHz ( 8.713344 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 1.071428571429 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 24 11 11 4
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li s 1
|
||
2 Li s 2
|
||
3 Li s 3
|
||
4 Li s 4
|
||
5 Li pz 7
|
||
6 Li pz 10
|
||
7 Li pz 13
|
||
8 Li dxx 14
|
||
9 Li dyy 17
|
||
10 Li dzz 19
|
||
11 Li dxx 20
|
||
12 Li dyy 23
|
||
13 Li dzz 25
|
||
14 Li fxxz 28
|
||
15 Li fyyz 33
|
||
16 Li fzzz 35
|
||
17 H s 36
|
||
18 H s 37
|
||
19 H s 38
|
||
20 H pz 41
|
||
21 H pz 44
|
||
22 H dxx 45
|
||
23 H dyy 48
|
||
24 H dzz 50
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
25 Li px 5
|
||
26 Li px 8
|
||
27 Li px 11
|
||
28 Li dxz 16
|
||
29 Li dxz 22
|
||
30 Li fxxx 26
|
||
31 Li fxyy 29
|
||
32 Li fxzz 31
|
||
33 H px 39
|
||
34 H px 42
|
||
35 H dxz 47
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
36 Li py 6
|
||
37 Li py 9
|
||
38 Li py 12
|
||
39 Li dyz 18
|
||
40 Li dyz 24
|
||
41 Li fxxy 27
|
||
42 Li fyyy 32
|
||
43 Li fyzz 34
|
||
44 H py 40
|
||
45 H py 43
|
||
46 H dyz 49
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
47 Li dxy 15
|
||
48 Li dxy 21
|
||
49 Li fxyz 30
|
||
50 H dxy 46
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 1.39323540 3.54125093 11.81234164
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 190386 ( 23.4% )
|
||
HERMIT - Megabytes written: 2.185
|
||
|
||
Time used in TWOINT is 0.28 seconds
|
||
Total CPU time used in HERMIT: 0.30 seconds
|
||
Total wall time used in HERMIT: 0.07 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 4 1 1 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-2.486334 -0.581332 -0.168115 -0.068219
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.130000
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.130000
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:24:12 2019
|
||
Host name : nazare070.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 4
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 50 | 24 11 11 4
|
||
@ Number of basis functions 50 | 24 11 11 4
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 2 | 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 4 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.10 seconds
|
||
WALL time used in FORMSUP is 0.01 seconds
|
||
@ 1 -7.94187207380 6.99D-01 -7.94D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.960031
|
||
@ MULPOP Li 0.64; H -0.64;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.98149345668 1.49D-01 -3.96D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.988282
|
||
@ MULPOP Li 0.44; H -0.44;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.98448652482 2.27D-02 -2.99D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.993100
|
||
@ MULPOP Li 0.35; H -0.35;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.98459357346 2.96D-03 -1.07D-04 2 0 0 0
|
||
Virial theorem: -V/T = 1.993479
|
||
@ MULPOP Li 0.32; H -0.32;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.98459645484 3.96D-04 -2.88D-06 2 0 0 0
|
||
Virial theorem: -V/T = 1.993441
|
||
@ MULPOP Li 0.31; H -0.31;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.98459650449 4.33D-05 -4.96D-08 2 0 0 0
|
||
Virial theorem: -V/T = 1.993439
|
||
@ MULPOP Li 0.31; H -0.31;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.98459650541 1.52D-05 -9.21D-10 2 0 0 0
|
||
Virial theorem: -V/T = 1.993440
|
||
@ MULPOP Li 0.31; H -0.31;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.98459650556 2.45D-06 -1.51D-10 2 0 0 0
|
||
Virial theorem: -V/T = 1.993440
|
||
@ MULPOP Li 0.31; H -0.31;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.98459650556 2.88D-07 -3.36D-12 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -7.984596505563 2.88D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 4
|
||
Orbital occupations : 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -2.43580912 -0.30739495 0.00102131 0.07159418 0.10454998
|
||
0.19505280 0.23039089 0.29034504 0.38818572 0.43139248
|
||
0.59144664 0.72520752 0.78061546 0.83729450 0.92829376
|
||
1.12614084 1.33927822 1.68267334 2.74444290 3.71004273
|
||
3.93879098 4.64377804
|
||
|
||
2 B1 0.03506837 0.12341647 0.23543926 0.37223221 0.72233609
|
||
0.75311456 0.75743724 0.94898813 1.38328327 3.75378873
|
||
4.43126543
|
||
|
||
3 B2 0.03506837 0.12341647 0.23543926 0.37223221 0.72233609
|
||
0.75311456 0.75743724 0.94898813 1.38328327 3.75378873
|
||
4.43126543
|
||
|
||
4 A2 0.23039089 0.72520752 0.78061546 3.71004273
|
||
|
||
E(LUMO) : 0.00102131 au (symmetry 1)
|
||
- E(HOMO) : -0.30739495 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.30841626 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.191 0.024
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.984596505563
|
||
@ Nuclear repulsion: 1.071428571429
|
||
@ Electronic energy: -9.056025076992
|
||
|
||
@ Final gradient norm: 0.000000287621
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:24:12 2019
|
||
Host name : nazare070.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :s 0.9947 -0.0081 0.0258 -0.0066 -0.0625 0.0647 -0.0000
|
||
2 Li :s -0.0204 0.7156 -0.2012 0.0922 -0.9683 0.6705 -0.0000
|
||
3 Li :s -0.0076 -0.1129 0.3916 -0.4100 -1.1929 0.5616 0.0000
|
||
4 Li :s 0.0106 -0.2718 -1.0383 0.6135 2.9932 -0.9854 0.0000
|
||
5 Li :pz -0.1122 0.6965 0.3642 -0.1141 0.4607 -0.2577 0.0000
|
||
6 Li :pz 0.0550 -0.2804 -0.0902 -1.2094 0.4365 1.2146 0.0000
|
||
7 Li :pz 0.0437 -0.2537 0.3693 1.4564 -0.4612 -0.3918 -0.0000
|
||
8 Li :dxx 0.0032 -0.0134 -0.0228 -0.0062 0.0662 -0.0929 0.1205
|
||
9 Li :dyy 0.0032 -0.0134 -0.0228 -0.0062 0.0662 -0.0929 -0.1205
|
||
10 Li :dzz -0.0061 0.0124 -0.0189 0.0473 0.1060 0.0562 -0.0000
|
||
11 Li :dxx 0.0013 -0.0142 0.0704 0.0241 -0.2649 0.3559 -0.5813
|
||
12 Li :dyy 0.0013 -0.0142 0.0704 0.0241 -0.2649 0.3559 0.5813
|
||
13 Li :dzz 0.0012 -0.0064 0.0194 -0.1788 -0.3705 -0.4172 0.0000
|
||
14 Li :fxxz 0.0032 -0.0062 0.0027 0.0337 -0.0114 -0.0580 0.0235
|
||
15 Li :fyyz 0.0032 -0.0062 0.0027 0.0337 -0.0114 -0.0580 -0.0235
|
||
16 Li :fzzz 0.0001 -0.0005 0.0009 0.0307 -0.0029 -0.0475 0.0000
|
||
17 H :s -0.0026 0.7306 0.1154 -0.1629 -0.0455 -0.3029 -0.0000
|
||
18 H :s 0.0286 -0.0854 -0.0049 -0.0610 0.0002 0.1948 -0.0000
|
||
19 H :s 0.0072 0.0273 0.0540 0.3616 -0.1411 -0.2221 -0.0000
|
||
21 H :pz -0.0092 -0.0103 -0.0023 0.0256 0.0496 0.0588 0.0000
|
||
24 H :dzz -0.0004 0.0020 -0.0000 0.0017 -0.0027 -0.0161 -0.0000
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 Li :s -0.0066 0.1373 -0.0506 0.1150 0.0000
|
||
2 Li :s 0.1462 -0.3522 0.3546 0.1307 0.0000
|
||
3 Li :s 2.8500 1.7210 3.0631 1.4060 -0.0000
|
||
4 Li :s -0.1666 -1.7890 0.6870 -0.3014 -0.0000
|
||
5 Li :pz -1.2243 1.4955 3.3421 -0.0320 -0.0000
|
||
6 Li :pz 4.9464 -0.1489 -0.1003 1.5176 -0.0000
|
||
7 Li :pz -0.4769 -0.5322 -1.1665 -0.1763 0.0000
|
||
8 Li :dxx 0.0664 -0.1634 0.1227 -0.3823 -0.6135
|
||
9 Li :dyy 0.0664 -0.1634 0.1227 -0.3823 0.6135
|
||
10 Li :dzz -0.1400 -0.4469 0.0477 0.4253 0.0000
|
||
11 Li :dxx -0.3359 0.5194 -0.5562 0.2587 0.3955
|
||
12 Li :dyy -0.3359 0.5194 -0.5562 0.2587 -0.3955
|
||
13 Li :dzz 1.3438 1.3019 0.8259 0.1005 -0.0000
|
||
14 Li :fxxz -0.0672 0.1173 0.1861 -0.0362 0.2726
|
||
15 Li :fyyz -0.0672 0.1173 0.1861 -0.0362 -0.2726
|
||
16 Li :fzzz -0.0464 0.0751 0.1952 -0.0421 -0.0000
|
||
17 H :s -0.4919 -0.2984 -0.3180 0.0111 -0.0000
|
||
18 H :s 0.6849 0.4956 0.8192 1.1976 0.0000
|
||
19 H :s -4.8771 -2.2410 -5.8450 -2.9724 0.0000
|
||
20 H :pz 0.0021 0.0090 -0.0321 -0.0250 0.0000
|
||
21 H :pz -0.0022 -0.1248 0.0621 0.2452 -0.0000
|
||
22 H :dxx -0.0219 -0.0139 -0.0394 -0.0517 -0.0032
|
||
23 H :dyy -0.0219 -0.0139 -0.0394 -0.0517 0.0032
|
||
24 H :dzz -0.0231 -0.0083 -0.0265 -0.0603 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :px 0.3509 0.3202 0.3391 -3.6320 -0.1942 0.2053 -0.0000
|
||
2 Li :px -0.4512 1.5922 0.0029 4.0786 0.2121 -0.1845 -0.0000
|
||
3 Li :px 0.9897 -1.2719 -0.1994 0.6276 0.0422 -0.0586 0.0000
|
||
4 Li :dxz 0.0190 0.0076 -0.2344 0.1063 -1.0439 0.9545 -0.0000
|
||
5 Li :dxz -0.0958 -0.1821 1.1343 -0.0130 0.7449 -0.5531 0.0000
|
||
6 Li :fxxx 0.0156 -0.0557 0.0055 -0.1953 -0.1174 -0.1176 -0.2041
|
||
7 Li :fxyy 0.0156 -0.0557 0.0055 -0.1953 -0.1174 -0.1176 0.6124
|
||
8 Li :fxzz 0.0172 -0.0532 -0.0342 -0.2101 0.4478 0.5162 0.0000
|
||
9 H :px 0.0005 0.0016 0.0091 -0.0029 0.0139 0.0154 -0.0000
|
||
10 H :px 0.0052 0.0146 0.0123 0.0015 -0.1661 -0.0613 0.0000
|
||
11 H :dxz 0.0006 0.0002 -0.0093 0.0028 0.0065 0.0362 0.0000
|
||
|
||
Orbital 8 9 10
|
||
1 Li :px -5.8490 -1.3305 0.9105
|
||
2 Li :px 1.5820 0.8113 -0.5211
|
||
3 Li :px 2.6662 0.4856 -0.3349
|
||
4 Li :dxz 0.0444 -0.9795 0.3383
|
||
5 Li :dxz 0.0075 0.0197 -0.1894
|
||
6 Li :fxxx 0.4296 0.0716 -0.0322
|
||
7 Li :fxyy 0.4296 0.0716 -0.0322
|
||
8 Li :fxzz 0.4554 -0.6143 0.0654
|
||
9 H :px 0.0065 -0.1357 -0.3867
|
||
10 H :px -0.0761 1.8314 0.0010
|
||
11 H :dxz 0.0066 -0.0064 0.9783
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :py 0.3509 0.3202 0.3391 -3.6320 -0.1942 0.2053 -0.0000
|
||
2 Li :py -0.4512 1.5922 0.0029 4.0786 0.2121 -0.1845 -0.0000
|
||
3 Li :py 0.9897 -1.2719 -0.1994 0.6276 0.0422 -0.0586 0.0000
|
||
4 Li :dyz 0.0190 0.0076 -0.2344 0.1063 -1.0439 0.9545 -0.0000
|
||
5 Li :dyz -0.0958 -0.1821 1.1343 -0.0130 0.7449 -0.5531 0.0000
|
||
6 Li :fxxy 0.0156 -0.0557 0.0055 -0.1953 -0.1174 -0.1176 0.6124
|
||
7 Li :fyyy 0.0156 -0.0557 0.0055 -0.1953 -0.1174 -0.1176 -0.2041
|
||
8 Li :fyzz 0.0172 -0.0532 -0.0342 -0.2101 0.4478 0.5162 0.0000
|
||
9 H :py 0.0005 0.0016 0.0091 -0.0029 0.0139 0.0154 -0.0000
|
||
10 H :py 0.0052 0.0146 0.0123 0.0015 -0.1661 -0.0613 0.0000
|
||
11 H :dyz 0.0006 0.0002 -0.0093 0.0028 0.0065 0.0362 0.0000
|
||
|
||
Orbital 8 9 10
|
||
1 Li :py -5.8490 -1.3305 0.9105
|
||
2 Li :py 1.5820 0.8113 -0.5211
|
||
3 Li :py 2.6662 0.4856 -0.3349
|
||
4 Li :dyz 0.0444 -0.9795 0.3383
|
||
5 Li :dyz 0.0075 0.0197 -0.1894
|
||
6 Li :fxxy 0.4296 0.0716 -0.0322
|
||
7 Li :fyyy 0.4296 0.0716 -0.0322
|
||
8 Li :fyzz 0.4554 -0.6143 0.0654
|
||
9 H :py 0.0065 -0.1357 -0.3867
|
||
10 H :py -0.0761 1.8314 0.0010
|
||
11 H :dyz 0.0066 -0.0064 0.9783
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :dxy -0.2409 -1.2269 -0.7851 -0.1095
|
||
2 Li :dxy 1.1626 0.7911 0.4495 0.0247
|
||
3 Li :fxyz -0.0469 0.5452 -0.8395 -0.1725
|
||
4 H :dxy 0.0019 -0.0064 0.0103 1.0210
|
||
|
||
Total CPU time used in SIRIUS : 0.26 seconds
|
||
Total wall time used in SIRIUS : 0.03 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:24:12 2019
|
||
Host name : nazare070.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 44
|
||
Number of t2 amplitudes : 1532
|
||
Total number of amplitudes in ccsd : 1576
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -8.0275696130198266
|
||
Iter. 1: Coupled cluster CC2 energy : -8.0275664025110718
|
||
Iter. 2: Coupled cluster CC2 energy : -8.0276975156608597
|
||
Iter. 3: Coupled cluster CC2 energy : -8.0277014819563597
|
||
Iter. 4: Coupled cluster CC2 energy : -8.0276983412982599
|
||
Iter. 5: Coupled cluster CC2 energy : -8.0276992745016376
|
||
Iter. 6: Coupled cluster CC2 energy : -8.0276993275217929
|
||
Iter. 7: Coupled cluster CC2 energy : -8.0276992971331413
|
||
Iter. 8: Coupled cluster CC2 energy : -8.0276992994335821
|
||
|
||
CC2 energy converged to within 0.10D-07 is -8.027699299434
|
||
Final 2-norm of the CC vector function: 3.54181338D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9845965056
|
||
|
||
Total MP2 energy: -8.0275696130
|
||
|
||
Total CC2 energy: -8.0276992994
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1576
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1462861558 3.9806487899
|
||
2 0.2432498810 6.6191659699
|
||
3 0.2623516166 7.1389506376
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.881413143640660
|
||
@@ 1 2 -7.784449418471143
|
||
@@ 1 3 -7.765347682827874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9946 %
|
||
|
||
Double Excitation Contribution : 4.0054 %
|
||
|
||
||T1||/||T2|| : 4.8955
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.905947 |
|
||
| 1 1 | 2 2 | 24 | | -0.204572 |
|
||
| 1 1 | 3 2 | 25 | | 0.287442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.086070 |
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.106154 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.076630 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.052758 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.068454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.195954
|
||
|
||
Printed all double excitations greater than 0.040027
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4503 %
|
||
|
||
Double Excitation Contribution : 3.5497 %
|
||
|
||
||T1||/||T2|| : 5.2126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 24 | | 0.877166 |
|
||
| 1 1 | 3 2 | 25 | | 0.424499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.055464 |
|
||
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.092012 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.066423 |
|
||
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.054132 |
|
||
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.061340 |
|
||
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.058603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.196418
|
||
|
||
Printed all double excitations greater than 0.037682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8342 %
|
||
|
||
Double Excitation Contribution : 4.1658 %
|
||
|
||
||T1||/||T2|| : 4.7964
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | -0.359712 |
|
||
| 1 1 | 2 2 | 24 | | -0.364417 |
|
||
| 1 1 | 3 2 | 25 | | 0.816900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.042356 |
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.092539 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.082118 |
|
||
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.069318 |
|
||
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.055280 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.066574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.195790
|
||
|
||
Printed all double excitations greater than 0.040820
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3108
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1278810688 3.4798208963
|
||
2 0.2185302922 5.9465117437
|
||
3 0.2603615110 7.0847971087
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.899818230632492
|
||
@@ 1 2 -7.809169007192611
|
||
@@ 1 3 -7.767337788457646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0054 % / 0.5165 %
|
||
|
||
||T1||/||T2|| : 13.8050
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.861164 |
|
||
| 1 1 | 2 2 | 24 | | -0.357887 |
|
||
| 1 1 | 3 2 | 25 | | 0.217072 |
|
||
| 1 1 | 4 2 | 26 | | -0.227470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.028614 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.030670 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.022696 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.033993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.199477
|
||
|
||
|
||
Printed all double excitations greater than 0.014450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3240 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0022 % / 0.6738 %
|
||
|
||
||T1||/||T2|| : 12.1211
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.277597 |
|
||
| 1 1 | 2 2 | 24 | | 0.784945 |
|
||
| 1 1 | 3 2 | 25 | | 0.453134 |
|
||
| 1 1 | 6 2 | 28 | | 0.207643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.046397 |
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.017959 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.018649 |
|
||
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.019837 |
|
||
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.021828 |
|
||
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.028258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.199323
|
||
|
||
|
||
Printed all double excitations greater than 0.016444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9736 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0038 % / 1.0226 %
|
||
|
||
||T1||/||T2|| : 9.8198
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | -0.400445 |
|
||
| 1 1 | 2 2 | 24 | | -0.287571 |
|
||
| 1 1 | 3 2 | 25 | | 0.808721 |
|
||
| 1 1 | 4 2 | 26 | | -0.256668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.044436 |
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.029671 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.026886 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.042659 |
|
||
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.033315 |
|
||
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.024206 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.031680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198971
|
||
|
||
|
||
Printed all double excitations greater than 0.020262
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1166
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1825009232 4.9661027388
|
||
2 0.2677009463 7.2845133036
|
||
3 0.3464324436 9.4269063259
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.845198376273515
|
||
@@ 2 2 -7.759998353115968
|
||
@@ 2 3 -7.681266855822732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3885 %
|
||
|
||
Double Excitation Contribution : 4.6115 %
|
||
|
||
||T1||/||T2|| : 4.5480
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.831650 |
|
||
| 2 1 | 2 2 | 13 | | 0.485832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.084208 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.091428 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.076576 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.054186 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067242 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.051015 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044904 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.053159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.195334
|
||
|
||
Printed all double excitations greater than 0.042949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6138 %
|
||
|
||
Double Excitation Contribution : 4.3862 %
|
||
|
||
||T1||/||T2|| : 4.6689
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | -0.505703 |
|
||
| 2 1 | 2 2 | 13 | | 0.811611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.050618 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.068707 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.074431 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.080405 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.074735 |
|
||
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.049393 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.195565
|
||
|
||
Printed all double excitations greater than 0.041886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1712 %
|
||
|
||
Double Excitation Contribution : 3.8288 %
|
||
|
||
||T1||/||T2|| : 5.0118
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 14 | | 0.966940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.064268 |
|
||
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.084781 |
|
||
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.068852 |
|
||
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.073377 |
|
||
| 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.041675 |
|
||
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.071996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.196134
|
||
|
||
Printed all double excitations greater than 0.039135
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1650746628 4.4919100716
|
||
2 0.2601537326 7.0791431713
|
||
3 0.3234875765 8.8025447308
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.862624636678281
|
||
@@ 2 2 -7.767545566837555
|
||
@@ 2 3 -7.704211722950952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4154 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0041 % / 0.5805 %
|
||
|
||
||T1||/||T2|| : 13.0411
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.758930 |
|
||
| 2 1 | 2 2 | 13 | | 0.560850 |
|
||
| 2 1 | 3 2 | 14 | | 0.278457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.026428 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.032957 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.025170 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.022165 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.027639 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016181 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.017972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.199415
|
||
|
||
|
||
Printed all double excitations greater than 0.015291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0066 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0033 % / 0.9901 %
|
||
|
||
||T1||/||T2|| : 9.9831
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | -0.633473 |
|
||
| 2 1 | 2 2 | 13 | | 0.704106 |
|
||
| 2 1 | 3 2 | 14 | | 0.221611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032755 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040405 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.028918 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.025985 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.027635 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028327 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033495 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.023640 |
|
||
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.020206 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.024425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.199004
|
||
|
||
|
||
Printed all double excitations greater than 0.019934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2557 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0035 % / 0.7408 %
|
||
|
||
||T1||/||T2|| : 11.5481
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 13 | | -0.348422 |
|
||
| 2 1 | 3 2 | 14 | | 0.918115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.021625 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.019445 |
|
||
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.034428 |
|
||
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.036439 |
|
||
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.029040 |
|
||
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.019685 |
|
||
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.030314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.199254
|
||
|
||
|
||
Printed all double excitations greater than 0.017254
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1166
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1825009232 4.9661027388
|
||
2 0.2677009463 7.2845133036
|
||
3 0.3464324436 9.4269063259
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.845198376273515
|
||
@@ 3 2 -7.759998353115969
|
||
@@ 3 3 -7.681266855822733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3885 %
|
||
|
||
Double Excitation Contribution : 4.6115 %
|
||
|
||
||T1||/||T2|| : 4.5480
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.831650 |
|
||
| 3 1 | 2 2 | 13 | | 0.485832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.084208 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.091428 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.076576 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.054186 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067242 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.051015 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044904 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.053159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.195334
|
||
|
||
Printed all double excitations greater than 0.042949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6138 %
|
||
|
||
Double Excitation Contribution : 4.3862 %
|
||
|
||
||T1||/||T2|| : 4.6689
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | -0.505703 |
|
||
| 3 1 | 2 2 | 13 | | 0.811611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.050618 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.068707 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.074431 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.080405 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.074735 |
|
||
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.049393 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.195565
|
||
|
||
Printed all double excitations greater than 0.041886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1712 %
|
||
|
||
Double Excitation Contribution : 3.8288 %
|
||
|
||
||T1||/||T2|| : 5.0118
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 14 | | 0.966940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.064268 |
|
||
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.084781 |
|
||
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.068852 |
|
||
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.073377 |
|
||
| 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.041675 |
|
||
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.071996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.196134
|
||
|
||
Printed all double excitations greater than 0.039135
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1650746628 4.4919100716
|
||
2 0.2601537326 7.0791431713
|
||
3 0.3234875765 8.8025447308
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.862624636678282
|
||
@@ 3 2 -7.767545566837555
|
||
@@ 3 3 -7.704211722950952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4154 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0041 % / 0.5805 %
|
||
|
||
||T1||/||T2|| : 13.0411
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.758930 |
|
||
| 3 1 | 2 2 | 13 | | 0.560850 |
|
||
| 3 1 | 3 2 | 14 | | 0.278457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.026428 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.032957 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.025170 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.022165 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.027639 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016181 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.017972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.199415
|
||
|
||
|
||
Printed all double excitations greater than 0.015291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0066 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0033 % / 0.9901 %
|
||
|
||
||T1||/||T2|| : 9.9831
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | -0.633473 |
|
||
| 3 1 | 2 2 | 13 | | 0.704106 |
|
||
| 3 1 | 3 2 | 14 | | 0.221611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032755 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040405 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.028918 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.025985 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.027635 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028327 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033495 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.023640 |
|
||
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.020206 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.024425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.199004
|
||
|
||
|
||
Printed all double excitations greater than 0.019934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2557 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0035 % / 0.7408 %
|
||
|
||
||T1||/||T2|| : 11.5481
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 13 | | -0.348422 |
|
||
| 3 1 | 3 2 | 14 | | 0.918115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.021625 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.019445 |
|
||
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.034428 |
|
||
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.036439 |
|
||
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.029040 |
|
||
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.019685 |
|
||
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.030314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.199254
|
||
|
||
|
||
Printed all double excitations greater than 0.017254
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no.262
|
||
Start vector guessed from diagonal
|
||
... selected element no.263
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3414037994 9.2900699553
|
||
2 0.6851720449 18.6444797629
|
||
3 0.7708876171 20.9769191303
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.686295500068780
|
||
@@ 4 2 -7.342527254564328
|
||
@@ 4 3 -7.256811682382023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4769 %
|
||
|
||
Double Excitation Contribution : 4.5231 %
|
||
|
||
||T1||/||T2|| : 4.5944
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.974019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.088117 |
|
||
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.096312 |
|
||
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.089534 |
|
||
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.059320 |
|
||
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.075158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
Printed all single excitations greater than 0.195425
|
||
|
||
Printed all double excitations greater than 0.042535
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0686 %
|
||
|
||
Double Excitation Contribution : 99.9314 %
|
||
|
||
||T1||/||T2|| : 0.0262
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.025820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
Printed all single excitations greater than 0.005239
|
||
|
||
Printed all double excitations greater than 0.199931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.2369 %
|
||
|
||
Double Excitation Contribution : 83.7631 %
|
||
|
||
||T1||/||T2|| : 0.4403
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 6 | | 0.293239 |
|
||
| 4 1 | 3 2 | 7 | | 0.269226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.641423 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.641413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
Printed all single excitations greater than 0.080590
|
||
|
||
Printed all double excitations greater than 0.183044
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1680
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3420539225 9.3077607047
|
||
2 0.6849266528 18.6378023044
|
||
3 0.7727352178 21.0271949045
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.685645376971126
|
||
@@ 4 2 -7.342772646655902
|
||
@@ 4 3 -7.254964081621563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3078 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2019 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0031 % / 0.7950 %
|
||
|
||
||T1||/||T2|| : 11.1487
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.992016 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.037344 |
|
||
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.043664 |
|
||
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.036267 |
|
||
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.029323 |
|
||
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.037752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199200
|
||
|
||
|
||
Printed all double excitations greater than 0.017868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | 1.000000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.2677 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0004 % / 87.7319 %
|
||
|
||
||T1||/||T2|| : 0.3739
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 6 | | 0.258279 |
|
||
| 4 1 | 3 2 | 7 | | 0.235899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.661963 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.661960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.070050
|
||
|
||
|
||
Printed all double excitations greater than 0.187331
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 44
|
||
Number of t2 amplitudes : 1532
|
||
Total number of amplitudes in ccsd : 1576
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -8.0276992994335821
|
||
Iter. 1: Coupled cluster CCSD energy : -8.0351097071222348
|
||
Iter. 2: Coupled cluster CCSD energy : -8.0381358540236398
|
||
Iter. 3: Coupled cluster CCSD energy : -8.0381717685687128
|
||
Iter. 4: Coupled cluster CCSD energy : -8.0381765018809030
|
||
Iter. 5: Coupled cluster CCSD energy : -8.0381895347799013
|
||
Iter. 6: Coupled cluster CCSD energy : -8.0381943482496307
|
||
Iter. 7: Coupled cluster CCSD energy : -8.0381950255265711
|
||
Iter. 8: Coupled cluster CCSD energy : -8.0381950962693871
|
||
Iter. 9: Coupled cluster CCSD energy : -8.0381950003251958
|
||
Iter. 10: Coupled cluster CCSD energy : -8.0381949544219271
|
||
Iter. 11: Coupled cluster CCSD energy : -8.0381949443515275
|
||
Iter. 12: Coupled cluster CCSD energy : -8.0381949562913597
|
||
Iter. 13: Coupled cluster CCSD energy : -8.0381949599735361
|
||
|
||
CCSD energy converged to within 0.10D-07 is -8.038194959974
|
||
Final 2-norm of the CC vector function: 8.84228306D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9845965056
|
||
|
||
Total RSTAR energy: -8.0276992994
|
||
|
||
Total CCSD energy: -8.0381949600
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1576
|
||
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 0.1378645530 3.7514853212
|
||
2 0.2356487366 6.4123283097
|
||
3 0.2567391654 6.9862280714
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.900330406951730
|
||
@@ 1 2 -7.802546223392847
|
||
@@ 1 3 -7.781455794574876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1151 %
|
||
|
||
Double Excitation Contribution : 8.8849 %
|
||
|
||
||T1||/||T2|| : 3.2024
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.877394 |
|
||
| 1 1 | 2 2 | 24 | | -0.211081 |
|
||
| 1 1 | 3 2 | 25 | | 0.284090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.100772 |
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.143012 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.122374 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.091802 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.123498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.190908
|
||
|
||
Printed all double excitations greater than 0.059615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0265 %
|
||
|
||
Double Excitation Contribution : 7.9735 %
|
||
|
||
||T1||/||T2|| : 3.3973
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 24 | | 0.846618 |
|
||
| 1 1 | 3 2 | 25 | | 0.431316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.080206 |
|
||
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.117693 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.074806 |
|
||
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.090599 |
|
||
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.104349 |
|
||
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.108639 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.058555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.191861
|
||
|
||
Printed all double excitations greater than 0.056475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0198 %
|
||
|
||
Double Excitation Contribution : 7.9802 %
|
||
|
||
||T1||/||T2|| : 3.3957
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | -0.368484 |
|
||
| 1 1 | 2 2 | 24 | | -0.367368 |
|
||
| 1 1 | 3 2 | 25 | | 0.787246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.098194 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.104450 |
|
||
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.059916 |
|
||
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.098340 |
|
||
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.083162 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.112624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.191854
|
||
|
||
Printed all double excitations greater than 0.056499
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3108
|
||
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 0.1247449070 3.3944815933
|
||
2 0.2154355655 5.8622999446
|
||
3 0.2548852760 6.9357811758
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.913450052947000
|
||
@@ 1 2 -7.822759394500940
|
||
@@ 1 3 -7.783309683933854
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7250 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0077 % / 1.2673 %
|
||
|
||
||T1||/||T2|| : 8.7996
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.867113 |
|
||
| 1 1 | 2 2 | 24 | | -0.336505 |
|
||
| 1 1 | 3 2 | 25 | | 0.234822 |
|
||
| 1 1 | 4 2 | 26 | | -0.212073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.039464 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.043525 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.038011 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.057033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.198721
|
||
|
||
|
||
Printed all double excitations greater than 0.022583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4712 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0025 % / 1.5264 %
|
||
|
||
||T1||/||T2|| : 8.0256
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.224107 |
|
||
| 1 1 | 2 2 | 24 | | 0.797390 |
|
||
| 1 1 | 3 2 | 25 | | 0.456927 |
|
||
| 1 1 | 6 2 | 28 | | 0.203421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.059197 |
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.026310 |
|
||
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.034050 |
|
||
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.031568 |
|
||
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.047205 |
|
||
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.025063 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.029716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.198465
|
||
|
||
|
||
Printed all double excitations greater than 0.024729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8885 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0047 % / 2.1067 %
|
||
|
||
||T1||/||T2|| : 6.8089
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | -0.404543 |
|
||
| 1 1 | 2 2 | 24 | | -0.309796 |
|
||
| 1 1 | 3 2 | 25 | | 0.798689 |
|
||
| 1 1 | 4 2 | 26 | | -0.237077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.048422 |
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.041020 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036009 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.031989 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.055290 |
|
||
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.049522 |
|
||
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.040922 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.055335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.197877
|
||
|
||
|
||
Printed all double excitations greater than 0.029062
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1166
|
||
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 0.1743155620 4.7433677303
|
||
2 0.2613448356 7.1115547334
|
||
3 0.3376251768 9.1872484046
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.863879398011481
|
||
@@ 2 2 -7.776850124353054
|
||
@@ 2 3 -7.700569783183800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7067 %
|
||
|
||
Double Excitation Contribution : 9.2933 %
|
||
|
||
||T1||/||T2|| : 3.1242
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.799742 |
|
||
| 2 1 | 2 2 | 13 | | 0.488117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.097289 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.114206 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104036 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.086953 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.114667 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065874 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070169 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.074482 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.073399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.190480
|
||
|
||
Printed all double excitations greater than 0.060970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4574 %
|
||
|
||
Double Excitation Contribution : 8.5426 %
|
||
|
||
||T1||/||T2|| : 3.2720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | -0.516761 |
|
||
| 2 1 | 2 2 | 13 | | 0.778188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076099 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.061629 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069389 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.092628 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.104291 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.104650 |
|
||
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.079379 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.113138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.191267
|
||
|
||
Printed all double excitations greater than 0.058456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2884 %
|
||
|
||
Double Excitation Contribution : 8.7116 %
|
||
|
||
||T1||/||T2|| : 3.2371
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 14 | | 0.938503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.097393 |
|
||
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.130908 |
|
||
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.111501 |
|
||
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.116757 |
|
||
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.130333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.191090
|
||
|
||
Printed all double excitations greater than 0.059031
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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 0.1596495683 4.3442857420
|
||
2 0.2550328905 6.9397979702
|
||
3 0.3174781486 8.6390198792
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.878545391673262
|
||
@@ 2 2 -7.783162069448904
|
||
@@ 2 3 -7.720716811396118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3163 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0059 % / 1.6777 %
|
||
|
||
||T1||/||T2|| : 7.6416
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.757755 |
|
||
| 2 1 | 2 2 | 13 | | 0.559758 |
|
||
| 2 1 | 3 2 | 14 | | 0.265957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.039500 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048407 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.042149 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.037585 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.049935 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026480 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031375 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029595 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.198309
|
||
|
||
|
||
Printed all double excitations greater than 0.025951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9398 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9456 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0044 % / 2.0500 %
|
||
|
||
||T1||/||T2|| : 6.9048
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | -0.625260 |
|
||
| 2 1 | 2 2 | 13 | | 0.708060 |
|
||
| 2 1 | 3 2 | 14 | | 0.205245 |
|
||
| 2 1 | 4 2 | 15 | | -0.198157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036589 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046038 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038564 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.037897 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046294 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.038392 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.046443 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.039243 |
|
||
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034225 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.045105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.197935
|
||
|
||
|
||
Printed all double excitations greater than 0.028666
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1171 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0042 % / 1.8786 %
|
||
|
||
||T1||/||T2|| : 7.2187
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 13 | | -0.318076 |
|
||
| 2 1 | 3 2 | 14 | | 0.923190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028883 |
|
||
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.052139 |
|
||
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.056931 |
|
||
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.048171 |
|
||
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.038321 |
|
||
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.055461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.198108
|
||
|
||
|
||
Printed all double excitations greater than 0.027444
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1166
|
||
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 0.1743155620 4.7433677303
|
||
2 0.2613448356 7.1115547334
|
||
3 0.3376251768 9.1872484046
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.863879398011481
|
||
@@ 3 2 -7.776850124353055
|
||
@@ 3 3 -7.700569783183799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7067 %
|
||
|
||
Double Excitation Contribution : 9.2933 %
|
||
|
||
||T1||/||T2|| : 3.1242
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.799742 |
|
||
| 3 1 | 2 2 | 13 | | 0.488117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.097289 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.114206 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104036 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.086953 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.114667 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065874 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070169 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.074482 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.073399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.190480
|
||
|
||
Printed all double excitations greater than 0.060970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4574 %
|
||
|
||
Double Excitation Contribution : 8.5426 %
|
||
|
||
||T1||/||T2|| : 3.2720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | -0.516761 |
|
||
| 3 1 | 2 2 | 13 | | 0.778188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076099 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.061629 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069389 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.092628 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.104291 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.104650 |
|
||
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.079379 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.113138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.191267
|
||
|
||
Printed all double excitations greater than 0.058456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2884 %
|
||
|
||
Double Excitation Contribution : 8.7116 %
|
||
|
||
||T1||/||T2|| : 3.2371
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 14 | | 0.938503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.097393 |
|
||
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.130908 |
|
||
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.111501 |
|
||
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.116757 |
|
||
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.130333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.191090
|
||
|
||
Printed all double excitations greater than 0.059031
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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 0.1596495683 4.3442857420
|
||
2 0.2550328905 6.9397979702
|
||
3 0.3174781486 8.6390198792
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.878545391673261
|
||
@@ 3 2 -7.783162069448906
|
||
@@ 3 3 -7.720716811396118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3163 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0059 % / 1.6777 %
|
||
|
||
||T1||/||T2|| : 7.6416
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.757755 |
|
||
| 3 1 | 2 2 | 13 | | 0.559758 |
|
||
| 3 1 | 3 2 | 14 | | 0.265957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.039500 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048407 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.042149 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.037585 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.049935 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026480 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031375 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029595 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.198309
|
||
|
||
|
||
Printed all double excitations greater than 0.025951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9398 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9456 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0044 % / 2.0500 %
|
||
|
||
||T1||/||T2|| : 6.9048
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | -0.625260 |
|
||
| 3 1 | 2 2 | 13 | | 0.708060 |
|
||
| 3 1 | 3 2 | 14 | | 0.205245 |
|
||
| 3 1 | 4 2 | 15 | | -0.198157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036589 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046038 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038564 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.037897 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046294 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.038392 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.046443 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.039243 |
|
||
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034225 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.045105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.197935
|
||
|
||
|
||
Printed all double excitations greater than 0.028666
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1171 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0042 % / 1.8786 %
|
||
|
||
||T1||/||T2|| : 7.2187
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 13 | | -0.318076 |
|
||
| 3 1 | 3 2 | 14 | | 0.923190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028883 |
|
||
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.052139 |
|
||
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.056931 |
|
||
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.048171 |
|
||
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.038321 |
|
||
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.055461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.198108
|
||
|
||
|
||
Printed all double excitations greater than 0.027444
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
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 0.3338454467 9.0843967169
|
||
2 0.5794794433 15.7684377736
|
||
3 0.6999098185 19.0455149824
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.704349513272393
|
||
@@ 4 2 -7.458715516665234
|
||
@@ 4 3 -7.338285141516193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0234 %
|
||
|
||
Double Excitation Contribution : 8.9766 %
|
||
|
||
||T1||/||T2|| : 3.1844
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.950680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.109252 |
|
||
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.130165 |
|
||
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.118785 |
|
||
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.100133 |
|
||
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.132624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.190812
|
||
|
||
Printed all double excitations greater than 0.059922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5619 %
|
||
|
||
Double Excitation Contribution : 98.4381 %
|
||
|
||
||T1||/||T2|| : 0.1260
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | -0.035550 |
|
||
| 4 1 | 3 2 | 7 | | -0.118484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.377944 |
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.372859 |
|
||
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.280085 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.372858 |
|
||
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.312290 |
|
||
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.247865 |
|
||
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.280085 |
|
||
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.247865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9019
|
||
|
||
Printed all single excitations greater than 0.024995
|
||
|
||
Printed all double excitations greater than 0.198432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.5370 %
|
||
|
||
Double Excitation Contribution : 95.4630 %
|
||
|
||
||T1||/||T2|| : 0.2180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 6 | | -0.069661 |
|
||
| 4 1 | 3 2 | 7 | | -0.198981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.513766 |
|
||
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.493216 |
|
||
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.288972 |
|
||
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.288975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8477
|
||
|
||
Printed all single excitations greater than 0.042600
|
||
|
||
Printed all double excitations greater than 0.195410
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1680
|
||
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 0.3336764382 9.0797977625
|
||
2 0.5718431330 15.5606432008
|
||
3 0.6825988911 18.5744606873
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.704518521743029
|
||
@@ 4 2 -7.466351826939915
|
||
@@ 4 3 -7.355596068863761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8655 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0038 % / 2.1307 %
|
||
|
||
||T1||/||T2|| : 6.7712
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.985345 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.055532 |
|
||
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.066468 |
|
||
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.059729 |
|
||
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.051331 |
|
||
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.068555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.197854
|
||
|
||
|
||
Printed all double excitations greater than 0.029220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0084 % / 99.9916 %
|
||
|
||
||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 2 2 | 12 12 | (-) 254 | -0.380228 |
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.377541 |
|
||
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.291953 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.377541 |
|
||
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.326061 |
|
||
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.264914 |
|
||
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.291953 |
|
||
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.264914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9202
|
||
|
||
|
||
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 : 18.5745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6419 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0050 % / 99.3531 %
|
||
|
||
||T1||/||T2|| : 0.0804
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | -0.018210 |
|
||
| 4 1 | 2 2 | 6 | | 0.055838 |
|
||
| 4 1 | 3 2 | 7 | | 0.054478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.516642 |
|
||
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.354151 |
|
||
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.244537 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.516642 |
|
||
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.354151 |
|
||
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.244537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9543
|
||
|
||
|
||
Printed all single excitations greater than 0.016024
|
||
|
||
|
||
Printed all double excitations greater than 0.199357
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 44
|
||
Number of t2 amplitudes : 1532
|
||
Total number of amplitudes in ccsd : 1576
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -8.0381949599735361
|
||
Iter. 1: Coupled cluster CC3 energy : -8.0382662638044486
|
||
Iter. 2: Coupled cluster CC3 energy : -8.0382795378890783
|
||
Iter. 3: Coupled cluster CC3 energy : -8.0382847558618913
|
||
Iter. 4: Coupled cluster CC3 energy : -8.0382860282978843
|
||
Iter. 5: Coupled cluster CC3 energy : -8.0382859531552810
|
||
Iter. 6: Coupled cluster CC3 energy : -8.0382858414524190
|
||
Iter. 7: Coupled cluster CC3 energy : -8.0382858576864535
|
||
Iter. 8: Coupled cluster CC3 energy : -8.0382858729456395
|
||
Iter. 9: Coupled cluster CC3 energy : -8.0382858745425096
|
||
|
||
CC3 energy converged to within 0.10D-07 is -8.038285874543
|
||
Final 2-norm of the CC vector function: 1.24762990D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9845965056
|
||
|
||
Total RSTAR energy: -8.0381949600
|
||
|
||
Total CC3 energy: -8.0382858745
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1576
|
||
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= 0.256739
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1376131247 3.7446436098
|
||
2 0.2356335106 6.4119139900
|
||
3 0.2566441825 6.9836434550
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.900672749795100
|
||
@@ 1 2 -7.802652363931068
|
||
@@ 1 3 -7.781641692053278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9642 %
|
||
|
||
Double Excitation Contribution : 9.0358 %
|
||
|
||
||T1||/||T2|| : 3.1729
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.876271 |
|
||
| 1 1 | 2 2 | 24 | | -0.211501 |
|
||
| 1 1 | 3 2 | 25 | | 0.284426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.101880 |
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.144375 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.123445 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.092477 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.124072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.190750
|
||
|
||
Printed all double excitations greater than 0.060119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9617 %
|
||
|
||
Double Excitation Contribution : 8.0383 %
|
||
|
||
||T1||/||T2|| : 3.3824
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 24 | | 0.846201 |
|
||
| 1 1 | 3 2 | 25 | | 0.431334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.080865 |
|
||
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.118340 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.074887 |
|
||
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.091094 |
|
||
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.104749 |
|
||
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.108927 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.058754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.191793
|
||
|
||
Printed all double excitations greater than 0.056704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9169 %
|
||
|
||
Double Excitation Contribution : 8.0831 %
|
||
|
||
||T1||/||T2|| : 3.3722
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | -0.369597 |
|
||
| 1 1 | 2 2 | 24 | | -0.366091 |
|
||
| 1 1 | 3 2 | 25 | | 0.786646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.099082 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.105465 |
|
||
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.060388 |
|
||
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.099193 |
|
||
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.083628 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.113175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.191747
|
||
|
||
Printed all double excitations greater than 0.056862
|
||
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= 0.256644
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137613 3.744644
|
||
2 0.235634 6.411914
|
||
3 0.256644 6.983644
|
||
|
||
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 -7.781641689517425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9642 %
|
||
|
||
Double Excitation Contribution : 9.0358 %
|
||
|
||
||T1||/||T2|| : 3.1729
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.876271 |
|
||
| 1 1 | 2 2 | 24 | | -0.211501 |
|
||
| 1 1 | 3 2 | 25 | | 0.284426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.101880 |
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.144375 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.123445 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.092477 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.124072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.190750
|
||
|
||
Printed all double excitations greater than 0.060119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9617 %
|
||
|
||
Double Excitation Contribution : 8.0383 %
|
||
|
||
||T1||/||T2|| : 3.3824
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 24 | | 0.846201 |
|
||
| 1 1 | 3 2 | 25 | | 0.431334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.080865 |
|
||
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.118340 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.074887 |
|
||
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.091094 |
|
||
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.104749 |
|
||
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.108927 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.058754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.191793
|
||
|
||
Printed all double excitations greater than 0.056704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9169 %
|
||
|
||
Double Excitation Contribution : 8.0831 %
|
||
|
||
||T1||/||T2|| : 3.3722
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | -0.369597 |
|
||
| 1 1 | 2 2 | 24 | | -0.366091 |
|
||
| 1 1 | 3 2 | 25 | | 0.786646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.099082 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.105465 |
|
||
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.060388 |
|
||
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.099193 |
|
||
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.083628 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.113175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.191747
|
||
|
||
Printed all double excitations greater than 0.056862
|
||
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= 0.235634
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137614 3.744672
|
||
2 0.235634 6.411917
|
||
|
||
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 -7.802652251335289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9642 %
|
||
|
||
Double Excitation Contribution : 9.0358 %
|
||
|
||
||T1||/||T2|| : 3.1729
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.876271 |
|
||
| 1 1 | 2 2 | 24 | | -0.211500 |
|
||
| 1 1 | 3 2 | 25 | | 0.284426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.101880 |
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.144375 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.123445 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.092477 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.124072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.190750
|
||
|
||
Printed all double excitations greater than 0.060119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9617 %
|
||
|
||
Double Excitation Contribution : 8.0383 %
|
||
|
||
||T1||/||T2|| : 3.3824
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 24 | | 0.846201 |
|
||
| 1 1 | 3 2 | 25 | | 0.431334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.080866 |
|
||
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.118340 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.074887 |
|
||
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.091094 |
|
||
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.104749 |
|
||
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.108927 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.058754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.191793
|
||
|
||
Printed all double excitations greater than 0.056704
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.137614
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137619 3.744803
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.900666896261881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9642 %
|
||
|
||
Double Excitation Contribution : 9.0358 %
|
||
|
||
||T1||/||T2|| : 3.1729
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.876271 |
|
||
| 1 1 | 2 2 | 24 | | -0.211500 |
|
||
| 1 1 | 3 2 | 25 | | 0.284426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.101880 |
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.144375 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.123445 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.092477 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.124072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.190750
|
||
|
||
Printed all double excitations greater than 0.060119
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3108
|
||
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= 0.254885
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1247200601 3.3938054734
|
||
2 0.2154586784 5.8629288789
|
||
3 0.2548333161 6.9343672742
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.913565814466010
|
||
@@ 1 2 -7.822827196157290
|
||
@@ 1 3 -7.783452558430650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7066 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0081 % / 1.2853 %
|
||
|
||
||T1||/||T2|| : 8.7360
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.867031 |
|
||
| 1 1 | 2 2 | 24 | | -0.336200 |
|
||
| 1 1 | 3 2 | 25 | | 0.235457 |
|
||
| 1 1 | 4 2 | 26 | | -0.211733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.039785 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.043911 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.038194 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.057351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.198702
|
||
|
||
|
||
Printed all double excitations greater than 0.022745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4538 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0026 % / 1.5436 %
|
||
|
||
||T1||/||T2|| : 7.9797
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.222978 |
|
||
| 1 1 | 2 2 | 24 | | 0.797423 |
|
||
| 1 1 | 3 2 | 25 | | 0.457126 |
|
||
| 1 1 | 6 2 | 28 | | 0.203408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.059680 |
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.026568 |
|
||
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.034225 |
|
||
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.031701 |
|
||
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.047334 |
|
||
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.025279 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.029875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.198448
|
||
|
||
|
||
Printed all double excitations greater than 0.024869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8605 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0050 % / 2.1345 %
|
||
|
||
||T1||/||T2|| : 6.7632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | -0.405018 |
|
||
| 1 1 | 2 2 | 24 | | -0.310395 |
|
||
| 1 1 | 3 2 | 25 | | 0.798367 |
|
||
| 1 1 | 4 2 | 26 | | -0.235960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.048802 |
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.041616 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036192 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.032084 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.055706 |
|
||
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.049893 |
|
||
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.041170 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.055596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.197849
|
||
|
||
|
||
Printed all double excitations greater than 0.029254
|
||
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= 0.254833
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124720 3.393805
|
||
2 0.215459 5.862929
|
||
3 0.254833 6.934367
|
||
|
||
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 -7.783452559562648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7066 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0081 % / 1.2853 %
|
||
|
||
||T1||/||T2|| : 8.7360
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.867031 |
|
||
| 1 1 | 2 2 | 24 | | -0.336200 |
|
||
| 1 1 | 3 2 | 25 | | 0.235457 |
|
||
| 1 1 | 4 2 | 26 | | -0.211733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.039785 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.043911 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.038194 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.057351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.198702
|
||
|
||
|
||
Printed all double excitations greater than 0.022745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4538 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0026 % / 1.5436 %
|
||
|
||
||T1||/||T2|| : 7.9797
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.222978 |
|
||
| 1 1 | 2 2 | 24 | | 0.797423 |
|
||
| 1 1 | 3 2 | 25 | | 0.457126 |
|
||
| 1 1 | 6 2 | 28 | | 0.203408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.059680 |
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.026568 |
|
||
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.034225 |
|
||
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.031701 |
|
||
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.047334 |
|
||
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.025279 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.029875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.198448
|
||
|
||
|
||
Printed all double excitations greater than 0.024869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8605 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0050 % / 2.1345 %
|
||
|
||
||T1||/||T2|| : 6.7632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | -0.405018 |
|
||
| 1 1 | 2 2 | 24 | | -0.310395 |
|
||
| 1 1 | 3 2 | 25 | | 0.798367 |
|
||
| 1 1 | 4 2 | 26 | | -0.235960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.048802 |
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.041616 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036192 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.032084 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.055706 |
|
||
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.049893 |
|
||
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.041170 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.055596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.197849
|
||
|
||
|
||
Printed all double excitations greater than 0.029254
|
||
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= 0.215459
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124719 3.393784
|
||
2 0.215458 5.862909
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.822827921776791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7066 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0081 % / 1.2853 %
|
||
|
||
||T1||/||T2|| : 8.7360
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.867031 |
|
||
| 1 1 | 2 2 | 24 | | -0.336199 |
|
||
| 1 1 | 3 2 | 25 | | 0.235458 |
|
||
| 1 1 | 4 2 | 26 | | -0.211733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.039785 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.043911 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.038194 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.057351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.198702
|
||
|
||
|
||
Printed all double excitations greater than 0.022745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4538 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0026 % / 1.5436 %
|
||
|
||
||T1||/||T2|| : 7.9797
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.222977 |
|
||
| 1 1 | 2 2 | 24 | | 0.797424 |
|
||
| 1 1 | 3 2 | 25 | | 0.457125 |
|
||
| 1 1 | 6 2 | 28 | | 0.203408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.059680 |
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.026568 |
|
||
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.034225 |
|
||
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.031701 |
|
||
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.047334 |
|
||
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.025279 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.029875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.198448
|
||
|
||
|
||
Printed all double excitations greater than 0.024869
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.124719
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124717 3.393735
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.913568418460198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7066 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0081 % / 1.2853 %
|
||
|
||
||T1||/||T2|| : 8.7360
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.867031 |
|
||
| 1 1 | 2 2 | 24 | | -0.336199 |
|
||
| 1 1 | 3 2 | 25 | | 0.235458 |
|
||
| 1 1 | 4 2 | 26 | | -0.211733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.039785 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.043911 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.038194 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.057351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.198702
|
||
|
||
|
||
Printed all double excitations greater than 0.022745
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1166
|
||
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= 0.337625
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1741932469 4.7400393677
|
||
2 0.2612631947 7.1093331718
|
||
3 0.3375973547 9.1864913266
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.864092627661408
|
||
@@ 2 2 -7.777022679809519
|
||
@@ 2 3 -7.700688519857728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5974 %
|
||
|
||
Double Excitation Contribution : 9.4026 %
|
||
|
||
||T1||/||T2|| : 3.1041
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.798718 |
|
||
| 2 1 | 2 2 | 13 | | 0.488585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.098177 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.114883 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104631 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.087286 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.115006 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066692 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070847 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.075127 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.073856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.190365
|
||
|
||
Printed all double excitations greater than 0.061327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3608 %
|
||
|
||
Double Excitation Contribution : 8.6392 %
|
||
|
||
||T1||/||T2|| : 3.2519
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | -0.517526 |
|
||
| 2 1 | 2 2 | 13 | | 0.777032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076611 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.061968 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069699 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.093570 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.104944 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.105310 |
|
||
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.079710 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.113510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.191166
|
||
|
||
Printed all double excitations greater than 0.058785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2034 %
|
||
|
||
Double Excitation Contribution : 8.7966 %
|
||
|
||
||T1||/||T2|| : 3.2199
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 14 | | 0.938107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.098299 |
|
||
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.131728 |
|
||
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.112167 |
|
||
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.117237 |
|
||
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.130752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.191001
|
||
|
||
Printed all double excitations greater than 0.059318
|
||
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= 0.337597
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174193 4.740039
|
||
2 0.261263 7.109333
|
||
3 0.337597 9.186491
|
||
|
||
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 -7.700688519376541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5974 %
|
||
|
||
Double Excitation Contribution : 9.4026 %
|
||
|
||
||T1||/||T2|| : 3.1041
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.798718 |
|
||
| 2 1 | 2 2 | 13 | | 0.488585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.098177 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.114883 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104631 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.087286 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.115006 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066692 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070847 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.075127 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.073856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.190365
|
||
|
||
Printed all double excitations greater than 0.061327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3608 %
|
||
|
||
Double Excitation Contribution : 8.6392 %
|
||
|
||
||T1||/||T2|| : 3.2519
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | -0.517526 |
|
||
| 2 1 | 2 2 | 13 | | 0.777032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076611 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.061968 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069699 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.093570 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.104944 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.105310 |
|
||
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.079710 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.113510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.191166
|
||
|
||
Printed all double excitations greater than 0.058785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2034 %
|
||
|
||
Double Excitation Contribution : 8.7966 %
|
||
|
||
||T1||/||T2|| : 3.2199
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 14 | | 0.938107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.098299 |
|
||
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.131728 |
|
||
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.112167 |
|
||
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.117237 |
|
||
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.130752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.191001
|
||
|
||
Printed all double excitations greater than 0.059318
|
||
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= 0.261263
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174196 4.740115
|
||
2 0.261265 7.109390
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.777020594071992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5974 %
|
||
|
||
Double Excitation Contribution : 9.4026 %
|
||
|
||
||T1||/||T2|| : 3.1041
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.798727 |
|
||
| 2 1 | 2 2 | 13 | | 0.488572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.098178 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.114884 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104632 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.087287 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.115007 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066690 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070845 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.075125 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.073854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.190365
|
||
|
||
Printed all double excitations greater than 0.061327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3608 %
|
||
|
||
Double Excitation Contribution : 8.6392 %
|
||
|
||
||T1||/||T2|| : 3.2519
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | -0.517512 |
|
||
| 2 1 | 2 2 | 13 | | 0.777040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076609 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.061966 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069697 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.093571 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.104945 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.105311 |
|
||
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.079711 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.113511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.191166
|
||
|
||
Printed all double excitations greater than 0.058785
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.174196
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174199 4.740197
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.864086819226034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5974 %
|
||
|
||
Double Excitation Contribution : 9.4026 %
|
||
|
||
||T1||/||T2|| : 3.1041
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.798727 |
|
||
| 2 1 | 2 2 | 13 | | 0.488572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.098178 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.114884 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104632 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.087287 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.115007 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066690 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070845 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.075125 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.073854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.190365
|
||
|
||
Printed all double excitations greater than 0.061327
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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= 0.317478
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1595991325 4.3429133150
|
||
2 0.2549973066 6.9388296821
|
||
3 0.3174569379 8.6384427084
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.878686742005788
|
||
@@ 2 2 -7.783288567953607
|
||
@@ 2 3 -7.720828936600857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2943 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0062 % / 1.6995 %
|
||
|
||
||T1||/||T2|| : 7.5911
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.757381 |
|
||
| 2 1 | 2 2 | 13 | | 0.560053 |
|
||
| 2 1 | 3 2 | 14 | | 0.265786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.039907 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048748 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.042443 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.037759 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050119 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026828 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031689 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029880 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198287
|
||
|
||
|
||
Printed all double excitations greater than 0.026121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9216 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0047 % / 2.0737 %
|
||
|
||
||T1||/||T2|| : 6.8639
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | -0.625569 |
|
||
| 2 1 | 2 2 | 13 | | 0.707717 |
|
||
| 2 1 | 3 2 | 14 | | 0.204712 |
|
||
| 2 1 | 4 2 | 15 | | -0.198381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036942 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046333 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038803 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.038078 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046466 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.038793 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.046781 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.039531 |
|
||
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034407 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.045296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.197911
|
||
|
||
|
||
Printed all double excitations greater than 0.028833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0926 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0045 % / 1.9029 %
|
||
|
||
||T1||/||T2|| : 7.1713
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 13 | | -0.317299 |
|
||
| 2 1 | 3 2 | 14 | | 0.923324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029034 |
|
||
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.052647 |
|
||
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.057315 |
|
||
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.048484 |
|
||
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.038514 |
|
||
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.055678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.198083
|
||
|
||
|
||
Printed all double excitations greater than 0.027622
|
||
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= 0.317457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159599 4.342913
|
||
2 0.254997 6.938830
|
||
3 0.317457 8.638443
|
||
|
||
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 -7.720828937059417
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2943 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0062 % / 1.6995 %
|
||
|
||
||T1||/||T2|| : 7.5911
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.757381 |
|
||
| 2 1 | 2 2 | 13 | | 0.560053 |
|
||
| 2 1 | 3 2 | 14 | | 0.265786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.039907 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048748 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.042443 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.037759 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050119 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026828 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031689 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029880 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198287
|
||
|
||
|
||
Printed all double excitations greater than 0.026121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9216 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0047 % / 2.0737 %
|
||
|
||
||T1||/||T2|| : 6.8639
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | -0.625569 |
|
||
| 2 1 | 2 2 | 13 | | 0.707717 |
|
||
| 2 1 | 3 2 | 14 | | 0.204712 |
|
||
| 2 1 | 4 2 | 15 | | -0.198381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036942 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046333 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038803 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.038078 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046466 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.038793 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.046781 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.039531 |
|
||
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034407 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.045296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.197911
|
||
|
||
|
||
Printed all double excitations greater than 0.028833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0926 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0045 % / 1.9029 %
|
||
|
||
||T1||/||T2|| : 7.1713
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 13 | | -0.317299 |
|
||
| 2 1 | 3 2 | 14 | | 0.923324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029034 |
|
||
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.052647 |
|
||
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.057315 |
|
||
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.048484 |
|
||
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.038514 |
|
||
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.055678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.198083
|
||
|
||
|
||
Printed all double excitations greater than 0.027622
|
||
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= 0.254997
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159598 4.342891
|
||
2 0.254996 6.938798
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.783289718869683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2943 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0062 % / 1.6995 %
|
||
|
||
||T1||/||T2|| : 7.5911
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.757385 |
|
||
| 2 1 | 2 2 | 13 | | 0.560049 |
|
||
| 2 1 | 3 2 | 14 | | 0.265785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.039907 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048748 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.042443 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.037759 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050119 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026827 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031689 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029880 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198287
|
||
|
||
|
||
Printed all double excitations greater than 0.026121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9216 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0047 % / 2.0737 %
|
||
|
||
||T1||/||T2|| : 6.8640
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | -0.625564 |
|
||
| 2 1 | 2 2 | 13 | | 0.707720 |
|
||
| 2 1 | 3 2 | 14 | | 0.204713 |
|
||
| 2 1 | 4 2 | 15 | | -0.198382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036942 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046333 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038803 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.038078 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046465 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.038793 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.046781 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.039531 |
|
||
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034407 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.045296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.197911
|
||
|
||
|
||
Printed all double excitations greater than 0.028833
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.159598
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159597 4.342859
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.878688753556178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2943 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0062 % / 1.6995 %
|
||
|
||
||T1||/||T2|| : 7.5911
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.757385 |
|
||
| 2 1 | 2 2 | 13 | | 0.560049 |
|
||
| 2 1 | 3 2 | 14 | | 0.265785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.039907 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048748 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.042443 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.037759 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050119 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026827 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031689 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029880 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198287
|
||
|
||
|
||
Printed all double excitations greater than 0.026121
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1166
|
||
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= 0.337625
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1741932469 4.7400393677
|
||
2 0.2612631947 7.1093331718
|
||
3 0.3375973547 9.1864913266
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.864092627661408
|
||
@@ 3 2 -7.777022679809519
|
||
@@ 3 3 -7.700688519857729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5974 %
|
||
|
||
Double Excitation Contribution : 9.4026 %
|
||
|
||
||T1||/||T2|| : 3.1041
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.798718 |
|
||
| 3 1 | 2 2 | 13 | | 0.488585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.098177 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.114883 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104631 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.087286 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.115006 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066692 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070847 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.075127 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.073856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.190365
|
||
|
||
Printed all double excitations greater than 0.061327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3608 %
|
||
|
||
Double Excitation Contribution : 8.6392 %
|
||
|
||
||T1||/||T2|| : 3.2519
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | -0.517526 |
|
||
| 3 1 | 2 2 | 13 | | 0.777032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076611 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.061968 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069699 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.093570 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.104944 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.105310 |
|
||
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.079710 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.113510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.191166
|
||
|
||
Printed all double excitations greater than 0.058785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2034 %
|
||
|
||
Double Excitation Contribution : 8.7966 %
|
||
|
||
||T1||/||T2|| : 3.2199
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 14 | | 0.938107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.098299 |
|
||
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.131728 |
|
||
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.112167 |
|
||
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.117237 |
|
||
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.130752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.191001
|
||
|
||
Printed all double excitations greater than 0.059318
|
||
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= 0.337597
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174193 4.740039
|
||
2 0.261263 7.109333
|
||
3 0.337597 9.186491
|
||
|
||
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 -7.700688519376541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5974 %
|
||
|
||
Double Excitation Contribution : 9.4026 %
|
||
|
||
||T1||/||T2|| : 3.1041
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.798718 |
|
||
| 3 1 | 2 2 | 13 | | 0.488585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.098177 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.114883 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104631 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.087286 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.115006 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066692 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070847 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.075127 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.073856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.190365
|
||
|
||
Printed all double excitations greater than 0.061327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3608 %
|
||
|
||
Double Excitation Contribution : 8.6392 %
|
||
|
||
||T1||/||T2|| : 3.2519
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | -0.517526 |
|
||
| 3 1 | 2 2 | 13 | | 0.777032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076611 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.061968 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069699 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.093570 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.104944 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.105310 |
|
||
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.079710 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.113510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.191166
|
||
|
||
Printed all double excitations greater than 0.058785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2034 %
|
||
|
||
Double Excitation Contribution : 8.7966 %
|
||
|
||
||T1||/||T2|| : 3.2199
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 14 | | 0.938107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.098299 |
|
||
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.131728 |
|
||
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.112167 |
|
||
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.117237 |
|
||
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.130752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.191001
|
||
|
||
Printed all double excitations greater than 0.059318
|
||
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= 0.261263
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174196 4.740115
|
||
2 0.261265 7.109390
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.777020594071992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5974 %
|
||
|
||
Double Excitation Contribution : 9.4026 %
|
||
|
||
||T1||/||T2|| : 3.1041
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.798727 |
|
||
| 3 1 | 2 2 | 13 | | 0.488572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.098178 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.114884 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104632 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.087287 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.115007 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066690 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070845 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.075125 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.073854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.190365
|
||
|
||
Printed all double excitations greater than 0.061327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3608 %
|
||
|
||
Double Excitation Contribution : 8.6392 %
|
||
|
||
||T1||/||T2|| : 3.2519
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | -0.517512 |
|
||
| 3 1 | 2 2 | 13 | | 0.777040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076609 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.061966 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069697 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.093571 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.104945 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.105311 |
|
||
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.079711 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.113511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.191166
|
||
|
||
Printed all double excitations greater than 0.058785
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.174196
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174199 4.740197
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.864086819226033
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5974 %
|
||
|
||
Double Excitation Contribution : 9.4026 %
|
||
|
||
||T1||/||T2|| : 3.1041
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.798727 |
|
||
| 3 1 | 2 2 | 13 | | 0.488572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.098178 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.114884 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104632 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.087287 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.115007 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066690 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070845 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.075125 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.073854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.190365
|
||
|
||
Printed all double excitations greater than 0.061327
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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= 0.317478
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1595991325 4.3429133150
|
||
2 0.2549973066 6.9388296821
|
||
3 0.3174569379 8.6384427084
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.878686742005788
|
||
@@ 3 2 -7.783288567953607
|
||
@@ 3 3 -7.720828936600858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2943 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0062 % / 1.6995 %
|
||
|
||
||T1||/||T2|| : 7.5911
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.757381 |
|
||
| 3 1 | 2 2 | 13 | | 0.560053 |
|
||
| 3 1 | 3 2 | 14 | | 0.265786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.039907 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048748 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.042443 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.037759 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050119 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026828 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031689 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029880 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198287
|
||
|
||
|
||
Printed all double excitations greater than 0.026121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9216 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0047 % / 2.0737 %
|
||
|
||
||T1||/||T2|| : 6.8639
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | -0.625569 |
|
||
| 3 1 | 2 2 | 13 | | 0.707717 |
|
||
| 3 1 | 3 2 | 14 | | 0.204712 |
|
||
| 3 1 | 4 2 | 15 | | -0.198381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036942 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046333 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038803 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.038078 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046466 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.038793 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.046781 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.039531 |
|
||
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034407 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.045296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.197911
|
||
|
||
|
||
Printed all double excitations greater than 0.028833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0926 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0045 % / 1.9029 %
|
||
|
||
||T1||/||T2|| : 7.1713
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 13 | | -0.317299 |
|
||
| 3 1 | 3 2 | 14 | | 0.923324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029034 |
|
||
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.052647 |
|
||
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.057315 |
|
||
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.048484 |
|
||
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.038514 |
|
||
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.055678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.198083
|
||
|
||
|
||
Printed all double excitations greater than 0.027622
|
||
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= 0.317457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159599 4.342913
|
||
2 0.254997 6.938830
|
||
3 0.317457 8.638443
|
||
|
||
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 -7.720828937059418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2943 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0062 % / 1.6995 %
|
||
|
||
||T1||/||T2|| : 7.5911
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.757381 |
|
||
| 3 1 | 2 2 | 13 | | 0.560053 |
|
||
| 3 1 | 3 2 | 14 | | 0.265786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.039907 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048748 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.042443 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.037759 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050119 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026828 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031689 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029880 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198287
|
||
|
||
|
||
Printed all double excitations greater than 0.026121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9216 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0047 % / 2.0737 %
|
||
|
||
||T1||/||T2|| : 6.8639
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | -0.625569 |
|
||
| 3 1 | 2 2 | 13 | | 0.707717 |
|
||
| 3 1 | 3 2 | 14 | | 0.204712 |
|
||
| 3 1 | 4 2 | 15 | | -0.198381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036942 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046333 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038803 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.038078 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046466 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.038793 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.046781 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.039531 |
|
||
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034407 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.045296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.197911
|
||
|
||
|
||
Printed all double excitations greater than 0.028833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0926 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0045 % / 1.9029 %
|
||
|
||
||T1||/||T2|| : 7.1713
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 13 | | -0.317299 |
|
||
| 3 1 | 3 2 | 14 | | 0.923324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029034 |
|
||
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.052647 |
|
||
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.057315 |
|
||
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.048484 |
|
||
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.038514 |
|
||
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.055678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.198083
|
||
|
||
|
||
Printed all double excitations greater than 0.027622
|
||
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= 0.254997
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159598 4.342891
|
||
2 0.254996 6.938798
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.783289718869683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2943 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0062 % / 1.6995 %
|
||
|
||
||T1||/||T2|| : 7.5911
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.757385 |
|
||
| 3 1 | 2 2 | 13 | | 0.560049 |
|
||
| 3 1 | 3 2 | 14 | | 0.265785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.039907 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048748 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.042443 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.037759 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050119 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026827 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031689 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029880 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198287
|
||
|
||
|
||
Printed all double excitations greater than 0.026121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9216 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0047 % / 2.0737 %
|
||
|
||
||T1||/||T2|| : 6.8640
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | -0.625564 |
|
||
| 3 1 | 2 2 | 13 | | 0.707720 |
|
||
| 3 1 | 3 2 | 14 | | 0.204713 |
|
||
| 3 1 | 4 2 | 15 | | -0.198382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036942 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046333 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038803 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.038078 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046465 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.038793 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.046781 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.039531 |
|
||
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034407 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.045296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.197911
|
||
|
||
|
||
Printed all double excitations greater than 0.028833
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.159598
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159597 4.342859
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.878688753556179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2943 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0062 % / 1.6995 %
|
||
|
||
||T1||/||T2|| : 7.5911
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.757385 |
|
||
| 3 1 | 2 2 | 13 | | 0.560049 |
|
||
| 3 1 | 3 2 | 14 | | 0.265785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.039907 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048748 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.042443 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.037759 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050119 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026827 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031689 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029880 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198287
|
||
|
||
|
||
Printed all double excitations greater than 0.026121
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
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= 0.699910
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3337933272 9.0829784744
|
||
2 0.5759237532 15.6716825235
|
||
3 0.6965141015 18.9531128233
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.704492547296302
|
||
@@ 4 2 -7.462362121358437
|
||
@@ 4 3 -7.341771773053679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9234 %
|
||
|
||
Double Excitation Contribution : 9.0766 %
|
||
|
||
||T1||/||T2|| : 3.1650
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.950148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.110287 |
|
||
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.131006 |
|
||
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.119468 |
|
||
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.100587 |
|
||
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.133089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.190708
|
||
|
||
Printed all double excitations greater than 0.060255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5007 %
|
||
|
||
Double Excitation Contribution : 98.4993 %
|
||
|
||
||T1||/||T2|| : 0.1234
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | -0.035748 |
|
||
| 4 1 | 3 2 | 7 | | -0.115853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.379011 |
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.374443 |
|
||
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.278280 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.374443 |
|
||
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.313880 |
|
||
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.246869 |
|
||
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.278280 |
|
||
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.246869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9022
|
||
|
||
Printed all single excitations greater than 0.024501
|
||
|
||
Printed all double excitations greater than 0.198494
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.1895 %
|
||
|
||
Double Excitation Contribution : 95.8105 %
|
||
|
||
||T1||/||T2|| : 0.2091
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 6 | | -0.066766 |
|
||
| 4 1 | 3 2 | 7 | | -0.191222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.514735 |
|
||
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.498126 |
|
||
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.288255 |
|
||
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.288258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8487
|
||
|
||
Printed all single excitations greater than 0.040937
|
||
|
||
Printed all double excitations greater than 0.195766
|
||
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= 0.696514
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.333793 9.082981
|
||
2 0.575927 15.671766
|
||
3 0.696517 18.953193
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.341768812232862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9234 %
|
||
|
||
Double Excitation Contribution : 9.0766 %
|
||
|
||
||T1||/||T2|| : 3.1650
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.950148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.110287 |
|
||
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.131006 |
|
||
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.119468 |
|
||
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.100587 |
|
||
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.133089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.190708
|
||
|
||
Printed all double excitations greater than 0.060255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5007 %
|
||
|
||
Double Excitation Contribution : 98.4993 %
|
||
|
||
||T1||/||T2|| : 0.1234
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | -0.035747 |
|
||
| 4 1 | 3 2 | 7 | | -0.115854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.379010 |
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.374443 |
|
||
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.278280 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.374443 |
|
||
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.313881 |
|
||
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.246870 |
|
||
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.278280 |
|
||
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.246870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9022
|
||
|
||
Printed all single excitations greater than 0.024501
|
||
|
||
Printed all double excitations greater than 0.198494
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.1895 %
|
||
|
||
Double Excitation Contribution : 95.8105 %
|
||
|
||
||T1||/||T2|| : 0.2091
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 6 | | -0.066766 |
|
||
| 4 1 | 3 2 | 7 | | -0.191222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.514735 |
|
||
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.498125 |
|
||
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.288254 |
|
||
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.288257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8487
|
||
|
||
Printed all single excitations greater than 0.040937
|
||
|
||
Printed all double excitations greater than 0.195766
|
||
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= 0.575927
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.333796 9.083063
|
||
2 0.576032 15.674640
|
||
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= 0.576032
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.333796 9.083063
|
||
2 0.576032 15.674638
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.462253519685324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9235 %
|
||
|
||
Double Excitation Contribution : 9.0765 %
|
||
|
||
||T1||/||T2|| : 3.1650
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.950149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.110289 |
|
||
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.131008 |
|
||
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.119469 |
|
||
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.100587 |
|
||
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.133090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.190708
|
||
|
||
Printed all double excitations greater than 0.060254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5012 %
|
||
|
||
Double Excitation Contribution : 98.4988 %
|
||
|
||
||T1||/||T2|| : 0.1235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | -0.035733 |
|
||
| 4 1 | 3 2 | 7 | | -0.115878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.378991 |
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.374422 |
|
||
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.278308 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.374422 |
|
||
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.313868 |
|
||
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.246879 |
|
||
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.278307 |
|
||
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.246879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9022
|
||
|
||
Printed all single excitations greater than 0.024505
|
||
|
||
Printed all double excitations greater than 0.198493
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.333796
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.333803 9.083228
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.704483362300802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9302 %
|
||
|
||
Double Excitation Contribution : 9.0698 %
|
||
|
||
||T1||/||T2|| : 3.1663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.950184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.110211 |
|
||
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.130941 |
|
||
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.119420 |
|
||
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.100555 |
|
||
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.133066 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.190715
|
||
|
||
Printed all double excitations greater than 0.060232
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1680
|
||
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= 0.682599
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3336604450 9.0793625640
|
||
2 0.5681814710 15.4610043078
|
||
3 0.6790608117 18.4781846488
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.704625429561793
|
||
@@ 4 2 -7.470104403563917
|
||
@@ 4 3 -7.359225062852798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8390 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0041 % / 2.1569 %
|
||
|
||
||T1||/||T2|| : 6.7286
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.985209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.056143 |
|
||
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.066970 |
|
||
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.060163 |
|
||
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.051598 |
|
||
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.068836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.197827
|
||
|
||
|
||
Printed all double excitations greater than 0.029401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0083 % / 99.9917 %
|
||
|
||
||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 2 2 | 12 12 | (-) 254 | -0.380894 |
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.378986 |
|
||
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.289934 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.378986 |
|
||
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.328044 |
|
||
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.263959 |
|
||
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.289934 |
|
||
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.263959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9206
|
||
|
||
|
||
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 : 18.4782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6081 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0050 % / 99.3869 %
|
||
|
||
||T1||/||T2|| : 0.0782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | -0.017987 |
|
||
| 4 1 | 2 2 | 6 | | 0.054741 |
|
||
| 4 1 | 3 2 | 7 | | 0.052528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.519043 |
|
||
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.350204 |
|
||
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.246857 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.519043 |
|
||
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.350204 |
|
||
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.246857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
|
||
Printed all single excitations greater than 0.015596
|
||
|
||
|
||
Printed all double excitations greater than 0.199391
|
||
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= 0.679061
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.333660 9.079360
|
||
2 0.568185 15.461094
|
||
3 0.679064 18.478271
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.359221872324121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8390 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0041 % / 2.1569 %
|
||
|
||
||T1||/||T2|| : 6.7286
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.985209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.056143 |
|
||
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.066970 |
|
||
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.060163 |
|
||
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.051598 |
|
||
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.068836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.197827
|
||
|
||
|
||
Printed all double excitations greater than 0.029401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4611 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0083 % / 99.9917 %
|
||
|
||
||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 2 2 | 12 12 | (-) 254 | -0.380894 |
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.378986 |
|
||
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.289934 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.378986 |
|
||
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.328044 |
|
||
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.263959 |
|
||
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.289934 |
|
||
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.263959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9206
|
||
|
||
|
||
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 : 18.4783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6081 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0050 % / 99.3869 %
|
||
|
||
||T1||/||T2|| : 0.0782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | -0.017987 |
|
||
| 4 1 | 2 2 | 6 | | 0.054741 |
|
||
| 4 1 | 3 2 | 7 | | 0.052528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.519043 |
|
||
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.350204 |
|
||
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.246857 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.519043 |
|
||
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.350204 |
|
||
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.246857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
|
||
Printed all single excitations greater than 0.015596
|
||
|
||
|
||
Printed all double excitations greater than 0.199391
|
||
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= 0.568185
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.333657 9.079279
|
||
2 0.568285 15.463815
|
||
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= 0.568285
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.333657 9.079279
|
||
2 0.568285 15.463813
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.470001194669782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8390 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0041 % / 2.1569 %
|
||
|
||
||T1||/||T2|| : 6.7286
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.985209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.056143 |
|
||
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.066970 |
|
||
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.060163 |
|
||
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.051598 |
|
||
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.068836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.197827
|
||
|
||
|
||
Printed all double excitations greater than 0.029401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0083 % / 99.9917 %
|
||
|
||
||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 2 2 | 12 12 | (-) 254 | -0.380877 |
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.378966 |
|
||
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.289962 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.378966 |
|
||
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.328032 |
|
||
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.263973 |
|
||
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.289962 |
|
||
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.263973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9206
|
||
|
||
|
||
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= 0.333657
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.333652 9.079123
|
||
|
||
Converged root to diff. 0.000006 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.704634240085835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8390 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0041 % / 2.1569 %
|
||
|
||
||T1||/||T2|| : 6.7286
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.985209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.056143 |
|
||
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.066970 |
|
||
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.060163 |
|
||
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.051598 |
|
||
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.068836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.197827
|
||
|
||
|
||
Printed all double excitations greater than 0.029401
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.9845965056
|
||
Total MP2 energy: -8.0275696130
|
||
Total CC2 energy: -8.0276992994
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1462862 | 3.98065 | 32106.100 | 95.99 |
|
||
| ^1A1 | 2 | 0.2432499 | 6.61917 | 53387.177 | 96.45 |
|
||
| ^1A1 | 3 | 0.2623516 | 7.13895 | 57579.524 | 95.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1278811 | 3.47982 | 28066.650 | 99.48 |
|
||
| ^3A1 | 2 | 0.2185303 | 5.94651 | 47961.855 | 99.32 |
|
||
| ^3A1 | 3 | 0.2603615 | 7.08480 | 57142.746 | 98.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1825009 | 4.96610 | 40054.322 | 95.39 |
|
||
| ^1B1 | 2 | 0.2677009 | 7.28451 | 58753.566 | 95.61 |
|
||
| ^1B1 | 3 | 0.3464324 | 9.42691 | 76033.132 | 96.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1650747 | 4.49191 | 36229.700 | 99.42 |
|
||
| ^3B1 | 2 | 0.2601537 | 7.07914 | 57097.144 | 99.01 |
|
||
| ^3B1 | 3 | 0.3234876 | 8.80254 | 70997.316 | 99.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1825009 | 4.96610 | 40054.322 | 95.39 |
|
||
| ^1B2 | 2 | 0.2677009 | 7.28451 | 58753.566 | 95.61 |
|
||
| ^1B2 | 3 | 0.3464324 | 9.42691 | 76033.132 | 96.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1650747 | 4.49191 | 36229.700 | 99.42 |
|
||
| ^3B2 | 2 | 0.2601537 | 7.07914 | 57097.144 | 99.01 |
|
||
| ^3B2 | 3 | 0.3234876 | 8.80254 | 70997.316 | 99.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3414038 | 9.29007 | 74929.472 | 95.48 |
|
||
| ^1A2 | 2 | 0.6851720 | 18.64448 | 150377.881 | 0.07 |
|
||
| ^1A2 | 3 | 0.7708876 | 20.97692 | 169190.274 | 16.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3420539 | 9.30776 | 75072.158 | 99.20 |
|
||
| ^3A2 | 2 | 0.6849267 | 18.63780 | 150324.023 | 0.00 |
|
||
| ^3A2 | 3 | 0.7727352 | 21.02719 | 169595.776 | 12.27 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8814131436
|
||
2 ^1A1 -7.7844494185
|
||
3 ^1A1 -7.7653476828
|
||
1 ^3A1 -7.8998182306
|
||
2 ^3A1 -7.8091690072
|
||
3 ^3A1 -7.7673377885
|
||
1 ^1B1 -7.8451983763
|
||
2 ^1B1 -7.7599983531
|
||
3 ^1B1 -7.6812668558
|
||
1 ^3B1 -7.8626246367
|
||
2 ^3B1 -7.7675455668
|
||
3 ^3B1 -7.7042117230
|
||
1 ^1B2 -7.8451983763
|
||
2 ^1B2 -7.7599983531
|
||
3 ^1B2 -7.6812668558
|
||
1 ^3B2 -7.8626246367
|
||
2 ^3B2 -7.7675455668
|
||
3 ^3B2 -7.7042117230
|
||
1 ^1A2 -7.6862955001
|
||
2 ^1A2 -7.3425272546
|
||
3 ^1A2 -7.2568116824
|
||
1 ^3A2 -7.6856453770
|
||
2 ^3A2 -7.3427726467
|
||
3 ^3A2 -7.2549640816
|
||
|
||
|
||
Total SCF energy: -7.9845965056
|
||
Total RSTAR energy: -8.0276992994
|
||
Total CCSD energy: -8.0381949600
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1378646 | 3.75149 | 30257.772 | 91.12 |
|
||
| ^1A1 | 2 | 0.2356487 | 6.41233 | 51718.919 | 92.03 |
|
||
| ^1A1 | 3 | 0.2567392 | 6.98623 | 56347.733 | 92.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1247449 | 3.39448 | 27378.342 | 98.73 |
|
||
| ^3A1 | 2 | 0.2154356 | 5.86230 | 47282.641 | 98.47 |
|
||
| ^3A1 | 3 | 0.2548853 | 6.93578 | 55940.851 | 97.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1743156 | 4.74337 | 38257.843 | 90.71 |
|
||
| ^1B1 | 2 | 0.2613448 | 7.11155 | 57358.561 | 91.46 |
|
||
| ^1B1 | 3 | 0.3376252 | 9.18725 | 74100.161 | 91.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1596496 | 4.34429 | 35039.030 | 98.32 |
|
||
| ^3B1 | 2 | 0.2550329 | 6.93980 | 55973.249 | 97.95 |
|
||
| ^3B1 | 3 | 0.3174781 | 8.63902 | 69678.399 | 98.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1743156 | 4.74337 | 38257.843 | 90.71 |
|
||
| ^1B2 | 2 | 0.2613448 | 7.11155 | 57358.561 | 91.46 |
|
||
| ^1B2 | 3 | 0.3376252 | 9.18725 | 74100.161 | 91.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1596496 | 4.34429 | 35039.030 | 98.32 |
|
||
| ^3B2 | 2 | 0.2550329 | 6.93980 | 55973.249 | 97.95 |
|
||
| ^3B2 | 3 | 0.3174781 | 8.63902 | 69678.399 | 98.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3338454 | 9.08440 | 73270.606 | 91.02 |
|
||
| ^1A2 | 2 | 0.5794794 | 15.76844 | 127181.036 | 1.56 |
|
||
| ^1A2 | 3 | 0.6999098 | 19.04551 | 153612.448 | 4.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3336764 | 9.07980 | 73233.513 | 97.87 |
|
||
| ^3A2 | 2 | 0.5718431 | 15.56064 | 125505.060 | 0.00 |
|
||
| ^3A2 | 3 | 0.6825989 | 18.57446 | 149813.139 | 0.64 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.9003304070
|
||
2 ^1A1 -7.8025462234
|
||
3 ^1A1 -7.7814557946
|
||
1 ^3A1 -7.9134500529
|
||
2 ^3A1 -7.8227593945
|
||
3 ^3A1 -7.7833096839
|
||
1 ^1B1 -7.8638793980
|
||
2 ^1B1 -7.7768501244
|
||
3 ^1B1 -7.7005697832
|
||
1 ^3B1 -7.8785453917
|
||
2 ^3B1 -7.7831620694
|
||
3 ^3B1 -7.7207168114
|
||
1 ^1B2 -7.8638793980
|
||
2 ^1B2 -7.7768501244
|
||
3 ^1B2 -7.7005697832
|
||
1 ^3B2 -7.8785453917
|
||
2 ^3B2 -7.7831620694
|
||
3 ^3B2 -7.7207168114
|
||
1 ^1A2 -7.7043495133
|
||
2 ^1A2 -7.4587155167
|
||
3 ^1A2 -7.3382851415
|
||
1 ^3A2 -7.7045185217
|
||
2 ^3A2 -7.4663518269
|
||
3 ^3A2 -7.3555960689
|
||
|
||
|
||
Total SCF energy: -7.9845965056
|
||
Total RSTAR energy: -8.0381949600
|
||
Total CC3 energy: -8.0382858745
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1376190 | 3.74480 | 30203.874 | 90.96 |
|
||
| ^1A1 | 2 | 0.2356336 | 6.41192 | 51715.602 | 91.96 |
|
||
| ^1A1 | 3 | 0.2566442 | 6.98364 | 56326.887 | 91.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1247175 | 3.39373 | 27372.317 | 98.71 |
|
||
| ^3A1 | 2 | 0.2154580 | 5.86291 | 47287.554 | 98.45 |
|
||
| ^3A1 | 3 | 0.2548333 | 6.93437 | 55929.447 | 97.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1741991 | 4.74020 | 38232.273 | 90.60 |
|
||
| ^1B1 | 2 | 0.2612653 | 7.10939 | 57341.101 | 91.36 |
|
||
| ^1B1 | 3 | 0.3375974 | 9.18649 | 74094.054 | 91.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1595971 | 4.34286 | 35027.519 | 98.29 |
|
||
| ^3B1 | 2 | 0.2549962 | 6.93880 | 55965.187 | 97.92 |
|
||
| ^3B1 | 3 | 0.3174569 | 8.63844 | 69673.744 | 98.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1741991 | 4.74020 | 38232.273 | 90.60 |
|
||
| ^1B2 | 2 | 0.2612653 | 7.10939 | 57341.101 | 91.36 |
|
||
| ^1B2 | 3 | 0.3375974 | 9.18649 | 74094.054 | 91.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1595971 | 4.34286 | 35027.519 | 98.29 |
|
||
| ^3B2 | 2 | 0.2549962 | 6.93880 | 55965.187 | 97.92 |
|
||
| ^3B2 | 3 | 0.3174569 | 8.63844 | 69673.744 | 98.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3338025 | 9.08323 | 73261.183 | 90.93 |
|
||
| ^1A2 | 2 | 0.5760324 | 15.67464 | 126424.488 | 1.50 |
|
||
| ^1A2 | 3 | 0.6965171 | 18.95319 | 152867.824 | 4.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3336516 | 9.07912 | 73228.069 | 97.84 |
|
||
| ^3A2 | 2 | 0.5682847 | 15.46381 | 124724.069 | 0.00 |
|
||
| ^3A2 | 3 | 0.6790640 | 18.47827 | 149037.320 | 0.61 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.9006668963
|
||
2 ^1A1 -7.8026522513
|
||
3 ^1A1 -7.7816416895
|
||
1 ^3A1 -7.9135684185
|
||
2 ^3A1 -7.8228279218
|
||
3 ^3A1 -7.7834525596
|
||
1 ^1B1 -7.8640868192
|
||
2 ^1B1 -7.7770205941
|
||
3 ^1B1 -7.7006885194
|
||
1 ^3B1 -7.8786887536
|
||
2 ^3B1 -7.7832897189
|
||
3 ^3B1 -7.7208289371
|
||
1 ^1B2 -7.8640868192
|
||
2 ^1B2 -7.7770205941
|
||
3 ^1B2 -7.7006885194
|
||
1 ^3B2 -7.8786887536
|
||
2 ^3B2 -7.7832897189
|
||
3 ^3B2 -7.7208289371
|
||
1 ^1A2 -7.7044833623
|
||
2 ^1A2 -7.4622535197
|
||
3 ^1A2 -7.3417688122
|
||
1 ^3A2 -7.7046342401
|
||
2 ^3A2 -7.4700011947
|
||
3 ^3A2 -7.3592218723
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 619.909 104.470
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:25:57 2019
|
||
Host name : nazare070.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 10 minutes 20 seconds
|
||
Total wall time used in DALTON: 1 minute 45 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:25:57 2019
|
||
Host name : nazare070.cluster
|