8370 lines
342 KiB
Plaintext
8370 lines
342 KiB
Plaintext
|
||
|
||
************************************************************************
|
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*************** Dalton - An Electronic Structure Program ***************
|
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************************************************************************
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|
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This is output from DALTON release Dalton2017.alpha (2017)
|
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( 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)
|
||
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
|
||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
|
||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
|
||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
|
||
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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||
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
|
||
Ove Christiansen, Aarhus University, Denmark (CC module)
|
||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
|
||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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||
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
|
||
Paal Dahle, University of Oslo, Norway (Parallelization)
|
||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
|
||
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
|
||
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
|
||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
|
||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
|
||
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
|
||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
|
||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
|
||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
|
||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
|
||
Kasper Hald, Aarhus University, Denmark (CC module)
|
||
Asger Halkier, Aarhus University, Denmark (CC module)
|
||
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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||
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)
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||
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))
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||
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)
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||
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) : Thu Jan 16 08:11:26 2020
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||
Host name : nazare094.cluster
|
||
|
||
* Work memory size : 1280000000 = 9.537 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ-FC
|
||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
|
||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
|
||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
|
||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
|
||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
|
||
**INTEGRALS
|
||
.DIPLEN
|
||
.DEROVL
|
||
.DERHAM
|
||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
.FREEZE
|
||
5 0
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
|
||
3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVDZ
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
AtomTypes=2 Charge=0 Cartesian
|
||
Charge=1.0 Atoms=1
|
||
H 0.0000000 0.0000000000 0.000
|
||
Charge=17.0 Atoms=1
|
||
Cl 0.00000000 0.0000000000 3.200
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
|
||
*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
|
||
|
||
|
||
The two title cards from your ".mol" input:
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||
------------------------------------------------------------------------
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||
1: CO/Scan
|
||
2: Dalton Run w/o symmetry
|
||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
|
||
--------------------
|
||
Nuclear charge: 1.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 1 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
||
Atomic type no. 2
|
||
--------------------
|
||
Nuclear charge: 17.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 17 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
||
@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
||
Symmetry class found: C(oo,v)
|
||
|
||
Symmetry Independent Centres
|
||
----------------------------
|
||
17 : 0.00000000 0.00000000 0.08964252 Isotope 1
|
||
1 : 0.00000000 0.00000000 -3.11035748 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
|
||
---------------
|
||
|
||
H 1.007825
|
||
Cl 34.968853
|
||
|
||
Total mass: 35.976678 amu
|
||
Natural abundance: 75.759 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
H 1 1.0000 7 5 [4s1p|2s1p]
|
||
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 49 24
|
||
----------------------------------------------------------------------
|
||
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
|
||
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -3.1103574821
|
||
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0896425179
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H z 3
|
||
2 Cl z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 H x 1
|
||
4 Cl x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 H y 2
|
||
6 Cl y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
H Cl
|
||
------ ------
|
||
H : 0.000000
|
||
Cl : 1.693367 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
|
||
between atoms 2 and 1, "Cl " and "H ".
|
||
|
||
Min HX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: Cl H 1.693367
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 2.808974 0.000000 1.000000 0.000000
|
||
IC 2.808974 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 179915.89 MHz ( 6.001348 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 5.312500000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 13 5 5 1
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H s 1
|
||
2 H s 2
|
||
3 H pz 5
|
||
4 Cl s 6
|
||
5 Cl s 7
|
||
6 Cl s 8
|
||
7 Cl s 9
|
||
8 Cl pz 12
|
||
9 Cl pz 15
|
||
10 Cl pz 18
|
||
11 Cl dxx 19
|
||
12 Cl dyy 22
|
||
13 Cl dzz 24
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
14 H px 3
|
||
15 Cl px 10
|
||
16 Cl px 13
|
||
17 Cl px 16
|
||
18 Cl dxz 21
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
19 H py 4
|
||
20 Cl py 11
|
||
21 Cl py 14
|
||
22 Cl py 17
|
||
23 Cl dyz 23
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
24 Cl dxy 20
|
||
|
||
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 -1.58643468 -4.03231449 -13.45035333
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
|
||
HERMIT - Megabytes written: 0.131
|
||
|
||
Total CPU time used in HERMIT: 0.08 seconds
|
||
Total wall time used in HERMIT: 0.04 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: 9 3 3 1
|
||
|
||
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
|
||
-104.884261 -10.683930 -8.072345 -2.413481 -0.667091
|
||
-0.326678 -0.222224 -0.184797 -0.021341
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 4
|
||
-0.055556
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:11:26 2020
|
||
Host name : nazare094.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 18
|
||
@ 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 24 | 13 5 5 1
|
||
@ Number of basis functions 24 | 13 5 5 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 5 2 2 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -459.976140134 9.66D-01 -4.60D+02 5 2 2 0
|
||
Virial theorem: -V/T = 2.003950
|
||
@ MULPOP H 0.04; Cl -0.04;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -460.027116756 2.00D-01 -5.10D-02 5 2 2 0
|
||
Virial theorem: -V/T = 2.000251
|
||
@ MULPOP H 0.18; Cl -0.18;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -460.030561760 5.73D-02 -3.45D-03 5 2 2 0
|
||
Virial theorem: -V/T = 2.001094
|
||
@ MULPOP H 0.20; Cl -0.20;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -460.030924575 1.29D-02 -3.63D-04 5 2 2 0
|
||
Virial theorem: -V/T = 2.000862
|
||
@ MULPOP H 0.22; Cl -0.22;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -460.030955559 2.86D-03 -3.10D-05 5 2 2 0
|
||
Virial theorem: -V/T = 2.000881
|
||
@ MULPOP H 0.23; Cl -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -460.030956926 6.15D-04 -1.37D-06 5 2 2 0
|
||
Virial theorem: -V/T = 2.000888
|
||
@ MULPOP H 0.23; Cl -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -460.030956968 4.75D-05 -4.20D-08 5 2 2 0
|
||
Virial theorem: -V/T = 2.000889
|
||
@ MULPOP H 0.23; Cl -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -460.030956969 8.46D-06 -2.82D-10 5 2 2 0
|
||
Virial theorem: -V/T = 2.000889
|
||
@ MULPOP H 0.23; Cl -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -460.030956969 8.45D-07 -7.73D-12 5 2 2 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -460.030956968629 8.45D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 5 2 2 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -104.86044525 -10.57659545 -8.04487195 -1.06512632 -0.53708097
|
||
0.03522221 0.54280980 0.72355131 0.81972929 0.98759889
|
||
1.06827382 1.97392606 3.14896654
|
||
|
||
2 B1 -8.04156028 -0.46394418 0.75187016 0.93656156 1.51904999
|
||
|
||
|
||
3 B2 -8.04156028 -0.46394418 0.75187016 0.93656156 1.51904999
|
||
|
||
|
||
4 A2 0.98759889
|
||
|
||
E(LUMO) : 0.03522221 au (symmetry 1)
|
||
- E(HOMO) : -0.46394418 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.49916639 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.019 0.006
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -460.030956968629
|
||
@ Nuclear repulsion: 5.312500000000
|
||
@ Electronic energy: -465.343456968629
|
||
|
||
@ Final gradient norm: 0.000000844610
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:11:26 2020
|
||
Host name : nazare094.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 16Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :s 0.0000 -0.0002 -0.0002 0.1429 0.5683 0.5467 1.9944
|
||
2 H :s -0.0000 -0.0004 0.0003 -0.0486 -0.0823 0.6509 -2.3405
|
||
3 H :pz 0.0000 0.0000 -0.0002 0.0143 0.0345 -0.0106 0.0479
|
||
4 Cl :s 1.0000 0.0000 0.0000 -0.0009 0.0001 0.0071 0.0004
|
||
5 Cl :s 0.0001 -1.0012 0.0042 -0.0078 -0.0055 0.0379 -0.0020
|
||
6 Cl :s 0.0008 -0.0082 -0.0022 0.9546 -0.1973 -0.1535 0.0064
|
||
7 Cl :s 0.0002 -0.0017 0.0006 0.0139 -0.0505 -0.3544 0.2404
|
||
8 Cl :pz -0.0000 0.0046 1.0001 0.0018 0.0052 -0.0079 0.0082
|
||
9 Cl :pz 0.0000 0.0008 0.0001 -0.0225 -0.7276 0.5638 0.2449
|
||
10 Cl :pz -0.0000 -0.0009 -0.0011 0.0011 0.0251 0.3533 -0.2935
|
||
11 Cl :dxx -0.0003 0.0027 0.0004 -0.0015 -0.0098 -0.0020 -0.0646
|
||
12 Cl :dyy -0.0003 0.0027 0.0004 -0.0015 -0.0098 -0.0020 -0.0646
|
||
13 Cl :dzz -0.0003 0.0027 0.0002 0.0056 0.0346 0.0352 0.1746
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 H :s -0.1190 -0.2728 -0.0000 0.9959 0.2623 0.0330
|
||
2 H :s 0.1579 0.9793 0.0000 -0.5596 0.4604 -0.2482
|
||
3 H :pz -0.1030 0.1884 0.0000 -0.2665 1.1352 0.0748
|
||
4 Cl :s 0.1264 0.1342 0.0000 0.0524 0.0619 0.0074
|
||
5 Cl :s 0.8148 0.8636 0.0000 0.3466 0.3759 0.6669
|
||
6 Cl :s 1.9850 1.9751 0.0000 0.8478 0.5944 3.7475
|
||
7 Cl :s -2.8639 -3.1921 -0.0000 -1.1704 -1.5325 0.1486
|
||
8 Cl :pz 0.1255 -0.1353 -0.0000 -0.1038 -0.0253 0.0145
|
||
9 Cl :pz 1.1802 -1.1786 -0.0000 -0.9248 0.0609 0.1076
|
||
10 Cl :pz -1.3539 1.6866 0.0000 1.1320 0.5906 -0.1997
|
||
11 Cl :dxx 0.1901 0.0530 -0.5000 0.2609 0.2857 -1.0366
|
||
12 Cl :dyy 0.1901 0.0530 0.5000 0.2609 0.2857 -1.0366
|
||
13 Cl :dzz 0.1154 0.3962 0.0000 -0.3638 -0.2710 -1.0306
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5
|
||
1 H :px -0.0001 -0.0127 0.0710 -0.2549 0.9804
|
||
2 Cl :px 0.9999 0.0006 -0.1898 -0.0185 0.0311
|
||
3 Cl :px -0.0031 -0.9731 -1.8002 -0.1440 0.2079
|
||
4 Cl :px 0.0011 -0.0293 2.0417 0.2050 -0.3499
|
||
5 Cl :dxz -0.0002 0.0087 -0.0465 0.9418 0.3459
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5
|
||
1 H :py -0.0001 -0.0127 0.0710 -0.2549 0.9804
|
||
2 Cl :py 0.9999 0.0006 -0.1898 -0.0185 0.0311
|
||
3 Cl :py -0.0031 -0.9731 -1.8002 -0.1440 0.2079
|
||
4 Cl :py 0.0011 -0.0293 2.0417 0.2050 -0.3499
|
||
5 Cl :dyz -0.0002 0.0087 -0.0465 0.9418 0.3459
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 Cl :dxy 1.0000
|
||
|
||
Total CPU time used in SIRIUS : 0.04 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:11:26 2020
|
||
Host name : nazare094.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8604
|
||
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5766
|
||
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0449
|
||
Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0416
|
||
Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0416
|
||
In total frozen-core per symmetry-class: 3 1 1 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 22
|
||
Number of t2 amplitudes : 529
|
||
Total number of amplitudes in ccsd : 551
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -460.1839583775067695
|
||
Iter. 1: Coupled cluster CC2 energy : -460.1839412228708852
|
||
Iter. 2: Coupled cluster CC2 energy : -460.1847810092579607
|
||
Iter. 3: Coupled cluster CC2 energy : -460.1848964296879672
|
||
Iter. 4: Coupled cluster CC2 energy : -460.1848928188271088
|
||
Iter. 5: Coupled cluster CC2 energy : -460.1848928954221378
|
||
Iter. 6: Coupled cluster CC2 energy : -460.1848928396930773
|
||
Iter. 7: Coupled cluster CC2 energy : -460.1848928330286412
|
||
|
||
CC2 energy converged to within 0.10D-07 is -460.184892833029
|
||
Final 2-norm of the CC vector function: 2.46799971D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0309569686
|
||
|
||
Total MP2 energy: -460.1839583775
|
||
|
||
Total CC2 energy: -460.1848928330
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 551
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no.303
|
||
Start vector guessed from diagonal
|
||
... selected element no.431
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3691225201 10.0443347139
|
||
2 0.6962647822 18.9463285001
|
||
3 0.7997239679 21.7615961532
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.815770312969789
|
||
@@ 1 2 -459.488628050835132
|
||
@@ 1 3 -459.385168865101548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6484 %
|
||
|
||
Double Excitation Contribution : 2.3516 %
|
||
|
||
||T1||/||T2|| : 6.4439
|
||
|
||
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 | 9 | | 0.977067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.039196 |
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.067720 |
|
||
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.032043 |
|
||
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.041946 |
|
||
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.034630 |
|
||
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.034630 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.197634
|
||
|
||
Printed all double excitations greater than 0.030670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4222 %
|
||
|
||
Double Excitation Contribution : 10.5778 %
|
||
|
||
||T1||/||T2|| : 2.9075
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.922030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.164486 |
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.113165 |
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.068533 |
|
||
| 1 1 2 2 | 5 1 1 1 | 11 7 | 315 | -0.066984 |
|
||
| 4 1 3 2 | 1 1 1 1 | 15 7 | 365 | 0.066984 |
|
||
| 1 4 3 2 | 1 1 1 1 | 8 7 | 408 | 0.066984 |
|
||
| 1 1 3 3 | 5 1 1 1 | 12 8 | 447 | 0.066984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
Printed all single excitations greater than 0.189127
|
||
|
||
Printed all double excitations greater than 0.065047
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1781 %
|
||
|
||
Double Excitation Contribution : 4.8219 %
|
||
|
||
||T1||/||T2|| : 4.4428
|
||
|
||
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 | 10 | | -0.952645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.160695 |
|
||
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.058550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.195119
|
||
|
||
Printed all double excitations greater than 0.043918
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1080
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1832993092 4.9878279273
|
||
2 0.6405763026 17.4309678856
|
||
3 0.7097523077 19.3133427400
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.001593523856798
|
||
@@ 1 2 -459.544316530436504
|
||
@@ 1 3 -459.475140525282200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6484 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0889 % / 0.2627 %
|
||
|
||
||T1||/||T2|| : 16.8343
|
||
|
||
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 | 9 | | 0.979211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.015994 |
|
||
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.014047 |
|
||
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.015689 |
|
||
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.015043 |
|
||
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.015043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.199648
|
||
|
||
|
||
Printed all double excitations greater than 0.011860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6642 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1007 % / 1.2351 %
|
||
|
||
||T1||/||T2|| : 8.5944
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.925789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.043914 |
|
||
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.024197 |
|
||
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.024197 |
|
||
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.028995 |
|
||
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.028995 |
|
||
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.028995 |
|
||
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.028995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9293
|
||
|
||
|
||
Printed all single excitations greater than 0.198660
|
||
|
||
|
||
Printed all double excitations greater than 0.023115
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4453 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1321 % / 0.4227 %
|
||
|
||
||T1||/||T2|| : 13.3889
|
||
|
||
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 | 10 | | 0.978038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 1 | 10 1 | (+) 46 | -0.016549 |
|
||
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.019450 |
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.029483 |
|
||
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.015100 |
|
||
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.015344 |
|
||
| 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | 0.015282 |
|
||
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.015344 |
|
||
| 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | 0.015282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.199444
|
||
|
||
|
||
Printed all double excitations greater than 0.014896
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no.156
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1749608552 4.7609270518
|
||
2 0.6708652279 18.2551714693
|
||
3 0.8219900712 22.3674876444
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.009931977856183
|
||
@@ 2 2 -459.514027605134004
|
||
@@ 2 3 -459.362902761821715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7904 %
|
||
|
||
Double Excitation Contribution : 4.2096 %
|
||
|
||
||T1||/||T2|| : 4.7703
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.972243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.143138 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.045237 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.195745
|
||
|
||
Printed all double excitations greater than 0.041034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8190 %
|
||
|
||
Double Excitation Contribution : 6.1810 %
|
||
|
||
||T1||/||T2|| : 3.8960
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | 0.960215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.059717 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.178111 |
|
||
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.070331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.193720
|
||
|
||
Printed all double excitations greater than 0.049723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6866 %
|
||
|
||
Double Excitation Contribution : 2.3134 %
|
||
|
||
||T1||/||T2|| : 6.4981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 9 | | -0.980258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.051090 |
|
||
| 1 1 2 1 | 6 4 1 2 | 12 12 | 177 | 0.035691 |
|
||
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | -0.035711 |
|
||
| 1 1 2 1 | 7 7 1 2 | 13 15 | 223 | 0.034800 |
|
||
| 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | -0.034800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.197673
|
||
|
||
Printed all double excitations greater than 0.030420
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 915
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no.606
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1536470112 4.1809478551
|
||
2 0.6613556698 17.9964032316
|
||
3 0.7847771304 21.3548720134
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.031245821804134
|
||
@@ 2 2 -459.523537163182596
|
||
@@ 2 3 -459.400115702671030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1619 % / 0.8195 %
|
||
|
||
||T1||/||T2|| : 10.0446
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.985914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.059463 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.021785 |
|
||
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.022327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.199016
|
||
|
||
|
||
Printed all double excitations greater than 0.019813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9964 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0129 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6036 % / 1.3835 %
|
||
|
||
||T1||/||T2|| : 7.0232
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | 0.970461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.065046 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.085819 |
|
||
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.032650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198003
|
||
|
||
|
||
Printed all double excitations greater than 0.028193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3201 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1595 % / 0.5204 %
|
||
|
||
||T1||/||T2|| : 12.0863
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 9 | | 0.974468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.032580 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.018509 |
|
||
| 1 1 2 1 | 6 4 1 2 | 12 12 | (-) 177 | 0.016737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.199319
|
||
|
||
|
||
Printed all double excitations greater than 0.016491
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no.178
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1749608552 4.7609270518
|
||
2 0.6708652279 18.2551714693
|
||
3 0.8219900712 22.3674876444
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.009931977856183
|
||
@@ 3 2 -459.514027605134004
|
||
@@ 3 3 -459.362902761821715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7904 %
|
||
|
||
Double Excitation Contribution : 4.2096 %
|
||
|
||
||T1||/||T2|| : 4.7703
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.972243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.143138 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.045237 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.195745
|
||
|
||
Printed all double excitations greater than 0.041034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8190 %
|
||
|
||
Double Excitation Contribution : 6.1810 %
|
||
|
||
||T1||/||T2|| : 3.8960
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | 0.960215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.178111 |
|
||
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.070331 |
|
||
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.059717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.193720
|
||
|
||
Printed all double excitations greater than 0.049723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6866 %
|
||
|
||
Double Excitation Contribution : 2.3134 %
|
||
|
||
||T1||/||T2|| : 6.4981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 10 | | -0.980258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.035691 |
|
||
| 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | -0.034800 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.051090 |
|
||
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | -0.035711 |
|
||
| 3 2 1 2 | 2 1 2 1 | 5 17 | 245 | -0.034800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.197673
|
||
|
||
Printed all double excitations greater than 0.030420
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 915
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no.628
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1536470112 4.1809478551
|
||
2 0.6613556698 17.9964032316
|
||
3 0.7847771304 21.3548720134
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.031245821804134
|
||
@@ 3 2 -459.523537163182596
|
||
@@ 3 3 -459.400115702671030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1619 % / 0.8195 %
|
||
|
||
||T1||/||T2|| : 10.0446
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.985914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.059463 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.021785 |
|
||
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.022327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.199016
|
||
|
||
|
||
Printed all double excitations greater than 0.019813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9964 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0129 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6036 % / 1.3835 %
|
||
|
||
||T1||/||T2|| : 7.0232
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | 0.970461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.065046 |
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.085819 |
|
||
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.032650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198003
|
||
|
||
|
||
Printed all double excitations greater than 0.028193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3201 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1595 % / 0.5204 %
|
||
|
||
||T1||/||T2|| : 12.0863
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 10 | | 0.974468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.018509 |
|
||
| 3 1 1 1 | 1 6 2 2 | 4 14 | (-) 199 | 0.016737 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.032580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.199319
|
||
|
||
|
||
Printed all double excitations greater than 0.016491
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 409
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.120
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8491776506 23.1072993133
|
||
2 0.8501405915 23.1335022676
|
||
3 0.9669365812 26.3116828167
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.335715182418198
|
||
@@ 4 2 -459.334752241534488
|
||
@@ 4 3 -459.217956251867065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1073 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4611 %
|
||
|
||
Double Excitation Contribution : 1.5389 %
|
||
|
||
||T1||/||T2|| : 7.9988
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.701495 |
|
||
| 3 2 | 1 1 | 3 | | 0.701495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.031383 |
|
||
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.031383 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.031383 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.031383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
Printed all single excitations greater than 0.198455
|
||
|
||
Printed all double excitations greater than 0.024811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2645 %
|
||
|
||
Double Excitation Contribution : 1.7355 %
|
||
|
||
||T1||/||T2|| : 7.5247
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.700844 |
|
||
| 3 2 | 1 1 | 3 | | 0.700844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.031359 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.031359 |
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.047543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
Printed all single excitations greater than 0.198257
|
||
|
||
Printed all double excitations greater than 0.026348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1164 %
|
||
|
||
Double Excitation Contribution : 1.8836 %
|
||
|
||
||T1||/||T2|| : 7.2173
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 7 | | -0.699600 |
|
||
| 3 2 | 2 1 | 4 | | 0.699600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | -0.033234 |
|
||
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.033234 |
|
||
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.033234 |
|
||
| 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | -0.033234 |
|
||
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.035478 |
|
||
| 4 1 2 2 | 1 6 1 1 | 7 12 | 172 | 0.035478 |
|
||
| 1 1 3 2 | 4 2 1 1 | 11 8 | 116 | 0.035478 |
|
||
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.035478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
Printed all single excitations greater than 0.198107
|
||
|
||
Printed all double excitations greater than 0.027449
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 810
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.521
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8110535183 22.0698889017
|
||
2 0.8522039565 23.1896492844
|
||
3 0.9264973380 25.2112750329
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.373839314714701
|
||
@@ 4 2 -459.332688876569932
|
||
@@ 4 3 -459.258395495062871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0699 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6081 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0959 % / 0.2960 %
|
||
|
||
||T1||/||T2|| : 15.9431
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.704254 |
|
||
| 3 2 | 1 1 | 3 | | 0.704254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.014598 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.014598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.199608
|
||
|
||
|
||
Printed all double excitations greater than 0.012520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4957 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0898 % / 0.4145 %
|
||
|
||
||T1||/||T2|| : 14.0468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.705196 |
|
||
| 3 2 | 1 1 | 3 | | -0.705196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.024162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9976
|
||
|
||
|
||
Printed all single excitations greater than 0.199495
|
||
|
||
|
||
Printed all double excitations greater than 0.014202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0885 % / 0.3514 %
|
||
|
||
||T1||/||T2|| : 15.0442
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 7 | | 0.699746 |
|
||
| 3 2 | 2 1 | 4 | | 0.699746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.014572 |
|
||
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.015689 |
|
||
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.015689 |
|
||
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.014572 |
|
||
| 4 1 2 2 | 1 6 1 1 | 7 12 | (+) 172 | 0.015374 |
|
||
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | 0.017156 |
|
||
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | 0.017156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.199560
|
||
|
||
|
||
Printed all double excitations greater than 0.013265
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 22
|
||
Number of t2 amplitudes : 529
|
||
Total number of amplitudes in ccsd : 551
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.1848928330286412
|
||
Iter. 1: Coupled cluster CCSD energy : -460.1983912679270929
|
||
Iter. 2: Coupled cluster CCSD energy : -460.2031518197032369
|
||
Iter. 3: Coupled cluster CCSD energy : -460.2035300771901802
|
||
Iter. 4: Coupled cluster CCSD energy : -460.2035192836493138
|
||
Iter. 5: Coupled cluster CCSD energy : -460.2034994389514964
|
||
Iter. 6: Coupled cluster CCSD energy : -460.2035033742409382
|
||
Iter. 7: Coupled cluster CCSD energy : -460.2035029226927350
|
||
Iter. 8: Coupled cluster CCSD energy : -460.2035028886782584
|
||
Iter. 9: Coupled cluster CCSD energy : -460.2035029171578913
|
||
Iter. 10: Coupled cluster CCSD energy : -460.2035029327502116
|
||
Iter. 11: Coupled cluster CCSD energy : -460.2035029345888120
|
||
|
||
CCSD energy converged to within 0.10D-07 is -460.203502934589
|
||
Final 2-norm of the CC vector function: 1.51712949D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0309569686
|
||
|
||
Total RSTAR energy: -460.1848928330
|
||
|
||
Total CCSD energy: -460.2035029346
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 551
|
||
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 0.3674810286 9.9996674588
|
||
2 0.5892656011 16.0347326743
|
||
3 0.6817487970 18.5513284499
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.836021906000610
|
||
@@ 1 2 -459.614237333451229
|
||
@@ 1 3 -459.521754137587891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8049 %
|
||
|
||
Double Excitation Contribution : 5.1951 %
|
||
|
||
||T1||/||T2|| : 4.2719
|
||
|
||
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 | 9 | | 0.960568 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.050714 |
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.150184 |
|
||
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.052667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.194736
|
||
|
||
Printed all double excitations greater than 0.045585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.4170 %
|
||
|
||
Double Excitation Contribution : 45.5830 %
|
||
|
||
||T1||/||T2|| : 1.0926
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.695913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.158541 |
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.399264 |
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.164154 |
|
||
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.267213 |
|
||
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.267213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9157
|
||
|
||
Printed all single excitations greater than 0.147536
|
||
|
||
Printed all double excitations greater than 0.135030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.8688 %
|
||
|
||
Double Excitation Contribution : 90.1312 %
|
||
|
||
||T1||/||T2|| : 0.3309
|
||
|
||
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 | 9 | | 0.170827 |
|
||
| 1 1 | 2 2 | 10 | | -0.197810 |
|
||
| 1 1 | 3 2 | 11 | | -0.066481 |
|
||
| 1 1 | 6 2 | 14 | | -0.149995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.577649 |
|
||
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.450064 |
|
||
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.450064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9132
|
||
|
||
Printed all single excitations greater than 0.062829
|
||
|
||
Printed all double excitations greater than 0.189875
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1080
|
||
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 0.1862335393 5.0676723915
|
||
2 0.6058914255 16.4871443698
|
||
3 0.7093450233 19.3022599673
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.017269395259802
|
||
@@ 1 2 -459.597611509051376
|
||
@@ 1 3 -459.494157911256764
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5137 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0917 % / 0.3946 %
|
||
|
||
||T1||/||T2|| : 14.3043
|
||
|
||
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 | 9 | | 0.978512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.018867 |
|
||
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.018179 |
|
||
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.015888 |
|
||
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.018550 |
|
||
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.018550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.199513
|
||
|
||
|
||
Printed all double excitations greater than 0.013948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8974 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1028 % / 3.9998 %
|
||
|
||
||T1||/||T2|| : 4.8348
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.932036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.098124 |
|
||
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.049936 |
|
||
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.051604 |
|
||
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.051604 |
|
||
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.049936 |
|
||
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.051604 |
|
||
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.051604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9455
|
||
|
||
|
||
Printed all single excitations greater than 0.195854
|
||
|
||
|
||
Printed all double excitations greater than 0.040510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9511 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1234 % / 0.9255 %
|
||
|
||
||T1||/||T2|| : 9.7128
|
||
|
||
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 | 10 | | 0.974830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.022477 |
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.057781 |
|
||
| 1 1 1 1 | 4 1 2 2 | 12 9 | (-) 75 | -0.023130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.198948
|
||
|
||
|
||
Printed all double excitations greater than 0.020483
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 465
|
||
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 0.1649372235 4.4881701600
|
||
2 0.6080007802 16.5445428291
|
||
3 0.6720739332 18.2880620134
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.038565711058311
|
||
@@ 2 2 -459.595502154422491
|
||
@@ 2 3 -459.531429001402785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9493 %
|
||
|
||
Double Excitation Contribution : 10.0507 %
|
||
|
||
||T1||/||T2|| : 2.9916
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.941209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.258608 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.067905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.189683
|
||
|
||
Printed all double excitations greater than 0.063406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.8615 %
|
||
|
||
Double Excitation Contribution : 86.1385 %
|
||
|
||
||T1||/||T2|| : 0.4012
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.266358 |
|
||
| 1 2 | 2 1 | 8 | | -0.227369 |
|
||
| 1 2 | 6 1 | 12 | | -0.114569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.876256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9506
|
||
|
||
Printed all single excitations greater than 0.074462
|
||
|
||
Printed all double excitations greater than 0.185622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.3993 %
|
||
|
||
Double Excitation Contribution : 19.6007 %
|
||
|
||
||T1||/||T2|| : 2.0253
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | 0.888929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.350778 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.150160 |
|
||
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.098660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.179331
|
||
|
||
Printed all double excitations greater than 0.088545
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 915
|
||
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 0.1486641612 4.0453576075
|
||
2 0.5583711406 15.1940516392
|
||
3 0.6612703070 17.9940803893
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.054838773432493
|
||
@@ 2 2 -459.645131793967323
|
||
@@ 2 3 -459.542232627631506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8676 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1142 % / 2.0182 %
|
||
|
||
||T1||/||T2|| : 6.7747
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.979553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.112985 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.034429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.197856
|
||
|
||
|
||
Printed all double excitations greater than 0.029205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.8143 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6579 % / 73.5278 %
|
||
|
||
||T1||/||T2|| : 0.5745
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.378170 |
|
||
| 1 2 | 2 1 | 8 | | -0.210144 |
|
||
| 1 2 | 6 1 | 12 | | -0.224570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.815748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9503
|
||
|
||
|
||
Printed all single excitations greater than 0.099628
|
||
|
||
|
||
Printed all double excitations greater than 0.173419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5759 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2252 % / 3.1988 %
|
||
|
||
||T1||/||T2|| : 5.3108
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | 0.961632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.113474 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.095219 |
|
||
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.043207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
|
||
Printed all single excitations greater than 0.196546
|
||
|
||
|
||
Printed all double excitations greater than 0.037008
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 465
|
||
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 0.1649372235 4.4881701600
|
||
2 0.6080007802 16.5445428291
|
||
3 0.6720739332 18.2880620134
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.038565711058311
|
||
@@ 3 2 -459.595502154422547
|
||
@@ 3 3 -459.531429001402785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9493 %
|
||
|
||
Double Excitation Contribution : 10.0507 %
|
||
|
||
||T1||/||T2|| : 2.9916
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.941209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.258608 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.067905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.189683
|
||
|
||
Printed all double excitations greater than 0.063406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.8615 %
|
||
|
||
Double Excitation Contribution : 86.1385 %
|
||
|
||
||T1||/||T2|| : 0.4012
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.266358 |
|
||
| 1 3 | 2 1 | 9 | | -0.227369 |
|
||
| 1 3 | 6 1 | 13 | | -0.114569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.876256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9506
|
||
|
||
Printed all single excitations greater than 0.074462
|
||
|
||
Printed all double excitations greater than 0.185622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.3993 %
|
||
|
||
Double Excitation Contribution : 19.6007 %
|
||
|
||
||T1||/||T2|| : 2.0253
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | 0.888929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.150160 |
|
||
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.098660 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.350778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.179331
|
||
|
||
Printed all double excitations greater than 0.088545
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 915
|
||
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 0.1486641612 4.0453576075
|
||
2 0.5583711406 15.1940516392
|
||
3 0.6612703070 17.9940803893
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.054838773432493
|
||
@@ 3 2 -459.645131793967323
|
||
@@ 3 3 -459.542232627631506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8676 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1142 % / 2.0182 %
|
||
|
||
||T1||/||T2|| : 6.7747
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.979553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.112985 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.034429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.197856
|
||
|
||
|
||
Printed all double excitations greater than 0.029205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.8143 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6579 % / 73.5278 %
|
||
|
||
||T1||/||T2|| : 0.5745
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.378170 |
|
||
| 1 3 | 2 1 | 9 | | -0.210144 |
|
||
| 1 3 | 6 1 | 13 | | -0.224570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.815748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9503
|
||
|
||
|
||
Printed all single excitations greater than 0.099628
|
||
|
||
|
||
Printed all double excitations greater than 0.173419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5759 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2252 % / 3.1988 %
|
||
|
||
||T1||/||T2|| : 5.3108
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | 0.961632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.095219 |
|
||
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.043207 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.113474 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
|
||
Printed all single excitations greater than 0.196546
|
||
|
||
|
||
Printed all double excitations greater than 0.037008
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 409
|
||
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 0.6356546596 17.2970431665
|
||
2 0.8410180511 22.8852653152
|
||
3 0.8443535492 22.9760288365
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.567848275015763
|
||
@@ 4 2 -459.362484883517652
|
||
@@ 4 3 -459.359149385382921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2970 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3793 %
|
||
|
||
Double Excitation Contribution : 99.6207 %
|
||
|
||
||T1||/||T2|| : 0.0617
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.034453 |
|
||
| 2 3 | 2 1 | 7 | | -0.026574 |
|
||
| 3 2 | 1 1 | 3 | | -0.034453 |
|
||
| 3 2 | 2 1 | 4 | | -0.026574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.955045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.012318
|
||
|
||
Printed all double excitations greater than 0.199620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6945 %
|
||
|
||
Double Excitation Contribution : 3.3055 %
|
||
|
||
||T1||/||T2|| : 5.4086
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.695314 |
|
||
| 3 2 | 1 1 | 3 | | 0.695314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.039729 |
|
||
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.039729 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.039729 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.039729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.196667
|
||
|
||
Printed all double excitations greater than 0.036362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7379 %
|
||
|
||
Double Excitation Contribution : 3.2621 %
|
||
|
||
||T1||/||T2|| : 5.4456
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.695327 |
|
||
| 3 2 | 1 1 | 3 | | 0.695327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.038046 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.038046 |
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.040212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.196711
|
||
|
||
Printed all double excitations greater than 0.036123
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 810
|
||
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 0.5800180416 15.7830937792
|
||
2 0.8057422509 21.9253619636
|
||
3 0.8437711999 22.9601823069
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.623484892969486
|
||
@@ 4 2 -459.397760683681327
|
||
@@ 4 3 -459.359731734648676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0728 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2506 % / 98.6767 %
|
||
|
||
||T1||/||T2|| : 0.1041
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.057881 |
|
||
| 2 3 | 2 1 | 7 | | -0.044858 |
|
||
| 3 2 | 1 1 | 3 | | 0.057881 |
|
||
| 3 2 | 2 1 | 4 | | 0.044858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.950138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
|
||
Printed all single excitations greater than 0.020715
|
||
|
||
|
||
Printed all double excitations greater than 0.198924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2526 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0998 % / 0.6477 %
|
||
|
||
||T1||/||T2|| : 11.5235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.703259 |
|
||
| 3 2 | 1 1 | 3 | | 0.703259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.019083 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.019083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.199251
|
||
|
||
|
||
Printed all double excitations greater than 0.017291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0107 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1253 % / 0.8641 %
|
||
|
||
||T1||/||T2|| : 10.0039
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.703492 |
|
||
| 3 2 | 1 1 | 3 | | -0.703492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.014089 |
|
||
| 3 2 1 1 | 1 1 2 1 | 4 1 | (-) 4 | -0.005284 |
|
||
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.013036 |
|
||
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.007316 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 4 | (-) 46 | -0.005284 |
|
||
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.006172 |
|
||
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.007316 |
|
||
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.004008 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.006172 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.013036 |
|
||
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.004008 |
|
||
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.009256 |
|
||
| 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | -0.004660 |
|
||
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | -0.015078 |
|
||
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.006839 |
|
||
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | -0.006839 |
|
||
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005407 |
|
||
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.011840 |
|
||
| 1 2 3 1 | 5 1 1 1 | 12 1 | (-) 12 | 0.009237 |
|
||
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.006113 |
|
||
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.011840 |
|
||
| 1 2 3 1 | 2 2 1 1 | 9 2 | (-) 24 | -0.004089 |
|
||
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.004336 |
|
||
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.005035 |
|
||
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.009635 |
|
||
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.006187 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.006113 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.011840 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | -0.009256 |
|
||
| 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.004660 |
|
||
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.015078 |
|
||
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.006839 |
|
||
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.006839 |
|
||
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | -0.004336 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.005407 |
|
||
| 3 1 1 2 | 2 4 1 1 | 2 10 | (-) 137 | -0.004089 |
|
||
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.005035 |
|
||
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.009635 |
|
||
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.006187 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.011840 |
|
||
| 3 1 1 2 | 1 7 1 1 | 1 13 | (-) 181 | 0.009237 |
|
||
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.004822 |
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.017862 |
|
||
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.008765 |
|
||
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.009685 |
|
||
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.016014 |
|
||
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.005898 |
|
||
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.004822 |
|
||
| 4 1 2 2 | 1 7 1 1 | 7 13 | (-) 187 | -0.005891 |
|
||
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.009380 |
|
||
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.006439 |
|
||
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.006485 |
|
||
| 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | -0.016943 |
|
||
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.009685 |
|
||
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.005898 |
|
||
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | 0.004822 |
|
||
| 1 1 3 2 | 5 2 1 1 | 12 8 | (-) 117 | -0.005891 |
|
||
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.004822 |
|
||
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 129 | -0.004425 |
|
||
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.008376 |
|
||
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | -0.004527 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | 0.004095 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 143 | -0.004425 |
|
||
| 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.010227 |
|
||
| 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | -0.009380 |
|
||
| 1 1 3 2 | 5 4 1 1 | 12 10 | (-) 147 | 0.004244 |
|
||
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.009380 |
|
||
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.008376 |
|
||
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.005947 |
|
||
| 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.010227 |
|
||
| 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | -0.008521 |
|
||
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.006439 |
|
||
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.006439 |
|
||
| 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.009380 |
|
||
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.006439 |
|
||
| 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | 0.016943 |
|
||
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.006485 |
|
||
| 1 1 3 2 | 1 7 1 1 | 8 13 | (+) 188 | 0.004918 |
|
||
| 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | -0.004527 |
|
||
| 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | 0.006067 |
|
||
| 1 1 3 2 | 2 7 1 1 | 9 13 | (-) 189 | 0.004244 |
|
||
| 1 1 3 2 | 3 7 1 1 | 10 13 | (+) 190 | 0.007023 |
|
||
| 1 1 3 2 | 5 7 1 1 | 12 13 | (-) 192 | 0.006692 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.015466 |
|
||
| 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | 0.004411 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | -0.006113 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 274 | -0.015466 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 282 | 0.004411 |
|
||
| 4 1 1 1 | 1 5 1 2 | 1 13 | (-) 322 | -0.007405 |
|
||
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.005765 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.004112 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.004725 |
|
||
| 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.015466 |
|
||
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.007315 |
|
||
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | -0.016567 |
|
||
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.016531 |
|
||
| 3 1 2 1 | 1 1 1 2 | 3 9 | (-) 292 | 0.005384 |
|
||
| 3 1 2 1 | 3 2 1 2 | 5 10 | (+) 302 | -0.005978 |
|
||
| 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.006113 |
|
||
| 3 1 2 1 | 1 7 1 2 | 3 15 | (-) 340 | -0.015466 |
|
||
| 3 1 2 1 | 1 8 1 2 | 3 16 | (-) 348 | 0.004411 |
|
||
| 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | -0.004411 |
|
||
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.005765 |
|
||
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.004112 |
|
||
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.004725 |
|
||
| 2 1 3 1 | 3 2 1 2 | 8 10 | (+) 305 | -0.004811 |
|
||
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.007883 |
|
||
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | 0.007315 |
|
||
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.016567 |
|
||
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.016531 |
|
||
| 4 2 1 2 | 1 3 2 1 | 2 19 | (+) 371 | 0.004811 |
|
||
| 3 2 2 2 | 3 1 1 1 | 5 17 | (-) 358 | -0.005384 |
|
||
| 2 2 3 2 | 2 2 1 1 | 7 18 | (+) 368 | 0.005978 |
|
||
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.007883 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 21 | (-) 388 | 0.007405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9993
|
||
|
||
|
||
Printed all single excitations greater than 0.199008
|
||
|
||
|
||
Printed all double excitations greater than 0.003979
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 22
|
||
Number of t2 amplitudes : 529
|
||
Total number of amplitudes in ccsd : 551
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.2035029345888120
|
||
Iter. 1: Coupled cluster CC3 energy : -460.2063672201757072
|
||
Iter. 2: Coupled cluster CC3 energy : -460.2066781699116973
|
||
Iter. 3: Coupled cluster CC3 energy : -460.2068637276438494
|
||
Iter. 4: Coupled cluster CC3 energy : -460.2068776410150690
|
||
Iter. 5: Coupled cluster CC3 energy : -460.2068758759681373
|
||
Iter. 6: Coupled cluster CC3 energy : -460.2068748423642432
|
||
Iter. 7: Coupled cluster CC3 energy : -460.2068745935163747
|
||
Iter. 8: Coupled cluster CC3 energy : -460.2068745899127293
|
||
|
||
CC3 energy converged to within 0.10D-07 is -460.206874589913
|
||
Final 2-norm of the CC vector function: 1.44495248D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0309569686
|
||
|
||
Total RSTAR energy: -460.2035029346
|
||
|
||
Total CC3 energy: -460.2068745899
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 551
|
||
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= 0.681749
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3625935320 9.8666719126
|
||
2 0.5438363535 14.7985399620
|
||
3 0.6336076980 17.2413425086
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.844281057865260
|
||
@@ 1 2 -459.663038236429600
|
||
@@ 1 3 -459.573266891916035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9248 %
|
||
|
||
Double Excitation Contribution : 6.0752 %
|
||
|
||
||T1||/||T2|| : 3.9320
|
||
|
||
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 | 9 | | 0.956452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.058133 |
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.170929 |
|
||
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.051198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.193830
|
||
|
||
Printed all double excitations greater than 0.049296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.9069 %
|
||
|
||
Double Excitation Contribution : 68.0931 %
|
||
|
||
||T1||/||T2|| : 0.6845
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.517099 |
|
||
| 1 1 | 1 2 | 9 | | 0.154768 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.417459 |
|
||
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.428531 |
|
||
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.428531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9126
|
||
|
||
Printed all single excitations greater than 0.112972
|
||
|
||
Printed all double excitations greater than 0.165037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.3177 %
|
||
|
||
Double Excitation Contribution : 79.6823 %
|
||
|
||
||T1||/||T2|| : 0.5050
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.324802 |
|
||
| 1 1 | 1 2 | 9 | | 0.233752 |
|
||
| 1 1 | 2 2 | 10 | | -0.123782 |
|
||
| 1 1 | 6 2 | 14 | | -0.143556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.565869 |
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.199816 |
|
||
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.414037 |
|
||
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.414037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9482
|
||
|
||
Printed all single excitations greater than 0.090150
|
||
|
||
Printed all double excitations greater than 0.178530
|
||
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= 0.633608
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.362745 9.870796
|
||
2 0.545127 14.833649
|
||
3 0.634652 17.269769
|
||
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= 0.634652
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.362742 9.870716
|
||
2 0.545105 14.833065
|
||
3 0.634633 17.269235
|
||
|
||
Converged root to diff. 0.000020 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.572241860249392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9428 %
|
||
|
||
Double Excitation Contribution : 6.0572 %
|
||
|
||
||T1||/||T2|| : 3.9382
|
||
|
||
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 | 9 | | 0.956540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.057957 |
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.170529 |
|
||
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.051246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.193848
|
||
|
||
Printed all double excitations greater than 0.049223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.4073 %
|
||
|
||
Double Excitation Contribution : 67.5927 %
|
||
|
||
||T1||/||T2|| : 0.6924
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.521463 |
|
||
| 1 1 | 1 2 | 9 | | 0.155172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.418381 |
|
||
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.424750 |
|
||
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.424750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9121
|
||
|
||
Printed all single excitations greater than 0.113855
|
||
|
||
Printed all double excitations greater than 0.164430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.9839 %
|
||
|
||
Double Excitation Contribution : 80.0161 %
|
||
|
||
||T1||/||T2|| : 0.4997
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.320617 |
|
||
| 1 1 | 1 2 | 9 | | 0.232308 |
|
||
| 1 1 | 2 2 | 10 | | -0.124488 |
|
||
| 1 1 | 6 2 | 14 | | -0.143397 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.564376 |
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.199344 |
|
||
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.416843 |
|
||
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.416843 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9479
|
||
|
||
Printed all single excitations greater than 0.089407
|
||
|
||
Printed all double excitations greater than 0.178903
|
||
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= 0.545105
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.363003 9.877820
|
||
2 0.547320 14.893338
|
||
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= 0.547320
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.362998 9.877666
|
||
2 0.547282 14.892298
|
||
|
||
Converged root to diff. 0.000038 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.659592689905935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9715 %
|
||
|
||
Double Excitation Contribution : 6.0285 %
|
||
|
||
||T1||/||T2|| : 3.9482
|
||
|
||
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 | 9 | | 0.956673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.057603 |
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.169933 |
|
||
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.051333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.193878
|
||
|
||
Printed all double excitations greater than 0.049106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.2878 %
|
||
|
||
Double Excitation Contribution : 66.7122 %
|
||
|
||
||T1||/||T2|| : 0.7064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.529064 |
|
||
| 1 1 | 1 2 | 9 | | 0.155858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.419989 |
|
||
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.418054 |
|
||
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.418054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9111
|
||
|
||
Printed all single excitations greater than 0.115391
|
||
|
||
Printed all double excitations greater than 0.163355
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.362998
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.363492 9.891119
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.363492
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.363491 9.891089
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -459.843383730656967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8911 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0320 %
|
||
|
||
Double Excitation Contribution : 5.9680 %
|
||
|
||
||T1||/||T2|| : 3.9694
|
||
|
||
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 | 9 | | 0.956956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.057092 |
|
||
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.168530 |
|
||
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.051499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.193940
|
||
|
||
Printed all double excitations greater than 0.048859
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1080
|
||
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= 0.709345
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1868293414 5.0838849900
|
||
2 0.6003757058 16.3370540014
|
||
3 0.7079513649 19.2643365933
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.020045248533222
|
||
@@ 1 2 -459.606498884090854
|
||
@@ 1 3 -459.498923224973851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4799 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0950 % / 0.4251 %
|
||
|
||
||T1||/||T2|| : 13.8304
|
||
|
||
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 | 9 | | 0.978614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020914 |
|
||
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.019262 |
|
||
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016283 |
|
||
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019105 |
|
||
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.199479
|
||
|
||
|
||
Printed all double excitations greater than 0.014423
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0171 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1220 % / 4.8609 %
|
||
|
||
||T1||/||T2|| : 4.3668
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.928433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.114847 |
|
||
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.051420 |
|
||
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.056902 |
|
||
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.056902 |
|
||
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.051420 |
|
||
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.056902 |
|
||
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.056902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9452
|
||
|
||
|
||
Printed all single excitations greater than 0.194953
|
||
|
||
|
||
Printed all double excitations greater than 0.044645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8006 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1373 % / 1.0620 %
|
||
|
||
||T1||/||T2|| : 9.0762
|
||
|
||
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 | 10 | | 0.973852 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.025199 |
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.064502 |
|
||
| 1 1 1 1 | 4 1 2 2 | 12 9 | (-) 75 | -0.023834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.198797
|
||
|
||
|
||
Printed all double excitations greater than 0.021903
|
||
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= 0.707951
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.186830 5.083894
|
||
2 0.600375 16.337046
|
||
3 0.707952 19.264358
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.498922430629079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4799 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0950 % / 0.4251 %
|
||
|
||
||T1||/||T2|| : 13.8304
|
||
|
||
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 | 9 | | 0.978614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020914 |
|
||
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.019262 |
|
||
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016283 |
|
||
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019105 |
|
||
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.199479
|
||
|
||
|
||
Printed all double excitations greater than 0.014423
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0171 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1220 % / 4.8609 %
|
||
|
||
||T1||/||T2|| : 4.3668
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.928433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.114847 |
|
||
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.051420 |
|
||
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.056902 |
|
||
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.056902 |
|
||
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.051420 |
|
||
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.056902 |
|
||
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.056902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9452
|
||
|
||
|
||
Printed all single excitations greater than 0.194953
|
||
|
||
|
||
Printed all double excitations greater than 0.044645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8006 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1373 % / 1.0620 %
|
||
|
||
||T1||/||T2|| : 9.0762
|
||
|
||
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 | 10 | | 0.973852 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.025200 |
|
||
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.064501 |
|
||
| 1 1 1 1 | 4 1 2 2 | 12 9 | (-) 75 | -0.023834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.198797
|
||
|
||
|
||
Printed all double excitations greater than 0.021903
|
||
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= 0.600375
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.186884 5.085368
|
||
2 0.600732 16.346748
|
||
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= 0.600732
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.186884 5.085366
|
||
2 0.600732 16.346750
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.606142567889947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0948 % / 0.4238 %
|
||
|
||
||T1||/||T2|| : 13.8494
|
||
|
||
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 | 9 | | 0.978612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020813 |
|
||
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.019219 |
|
||
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016267 |
|
||
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019085 |
|
||
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.199481
|
||
|
||
|
||
Printed all double excitations greater than 0.014404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0634 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1211 % / 4.8155 %
|
||
|
||
||T1||/||T2|| : 4.3883
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.928631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.113922 |
|
||
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.051387 |
|
||
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.056660 |
|
||
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.056660 |
|
||
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.051387 |
|
||
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.056660 |
|
||
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.056660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9452
|
||
|
||
|
||
Printed all single excitations greater than 0.195001
|
||
|
||
|
||
Printed all double excitations greater than 0.044437
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.186884
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187071 5.090454
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.187071
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187071 5.090453
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -460.019803863918924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4860 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0943 % / 0.4197 %
|
||
|
||
||T1||/||T2|| : 13.9128
|
||
|
||
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 | 9 | | 0.978596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020500 |
|
||
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.019082 |
|
||
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016211 |
|
||
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019022 |
|
||
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.199485
|
||
|
||
|
||
Printed all double excitations greater than 0.014338
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 465
|
||
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= 0.672074
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1582994965 4.3075484187
|
||
2 0.5577151939 15.1762024214
|
||
3 0.6628509691 18.0370923942
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.048575093442707
|
||
@@ 2 2 -459.649159395995980
|
||
@@ 2 3 -459.544023620809128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.4565 %
|
||
|
||
Double Excitation Contribution : 12.5435 %
|
||
|
||
||T1||/||T2|| : 2.6405
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.927603 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.298582 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.073082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.187036
|
||
|
||
Printed all double excitations greater than 0.070833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.1370 %
|
||
|
||
Double Excitation Contribution : 88.8630 %
|
||
|
||
||T1||/||T2|| : 0.3540
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.291369 |
|
||
| 1 2 | 2 1 | 8 | | -0.114678 |
|
||
| 1 2 | 6 1 | 12 | | -0.105942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.901158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.066744
|
||
|
||
Printed all double excitations greater than 0.188534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.7399 %
|
||
|
||
Double Excitation Contribution : 14.2601 %
|
||
|
||
||T1||/||T2|| : 2.4521
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | 0.919404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.193796 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.097724 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.228178 |
|
||
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.102423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.185192
|
||
|
||
Printed all double excitations greater than 0.075525
|
||
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= 0.662851
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158329 4.308342
|
||
2 0.557924 15.181879
|
||
3 0.662877 18.037795
|
||
|
||
Converged root to diff. -0.000026 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.543997810318331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.4675 %
|
||
|
||
Double Excitation Contribution : 12.5325 %
|
||
|
||
||T1||/||T2|| : 2.6418
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.927665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.298398 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.073081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.187048
|
||
|
||
Printed all double excitations greater than 0.070803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.1396 %
|
||
|
||
Double Excitation Contribution : 88.8604 %
|
||
|
||
||T1||/||T2|| : 0.3541
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.291274 |
|
||
| 1 2 | 2 1 | 8 | | -0.114993 |
|
||
| 1 2 | 6 1 | 12 | | -0.105979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.901104 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.066752
|
||
|
||
Printed all double excitations greater than 0.188532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.7361 %
|
||
|
||
Double Excitation Contribution : 14.2639 %
|
||
|
||
||T1||/||T2|| : 2.4517
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | 0.919394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.194293 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.097689 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.227897 |
|
||
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.102399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.185188
|
||
|
||
Printed all double excitations greater than 0.075535
|
||
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= 0.557924
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158663 4.317440
|
||
2 0.560186 15.243427
|
||
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= 0.560186
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158656 4.317261
|
||
2 0.560139 15.242150
|
||
|
||
Converged root to diff. 0.000047 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.646735871070973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.5913 %
|
||
|
||
Double Excitation Contribution : 12.4087 %
|
||
|
||
||T1||/||T2|| : 2.6569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.928348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.296497 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.072871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.187180
|
||
|
||
Printed all double excitations greater than 0.070452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.1708 %
|
||
|
||
Double Excitation Contribution : 88.8292 %
|
||
|
||
||T1||/||T2|| : 0.3546
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.290303 |
|
||
| 1 2 | 2 1 | 8 | | -0.118294 |
|
||
| 1 2 | 6 1 | 12 | | -0.106447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.900461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.066845
|
||
|
||
Printed all double excitations greater than 0.188499
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.158656
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159752 4.347062
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.159752
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159749 4.346991
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -460.047125590702649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.9707 %
|
||
|
||
Double Excitation Contribution : 12.0293 %
|
||
|
||
||T1||/||T2|| : 2.7043
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.930437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.290581 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.072253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.187585
|
||
|
||
Printed all double excitations greater than 0.069366
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 915
|
||
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= 0.661270
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1439632600 3.9174395806
|
||
2 0.5056056340 13.7582291649
|
||
3 0.6547457348 17.8165377502
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.062911329888323
|
||
@@ 2 2 -459.701268955932960
|
||
@@ 2 3 -459.552128855086892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3193 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1220 % / 2.5587 %
|
||
|
||
||T1||/||T2|| : 6.0253
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.976356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.132436 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.037304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.197301
|
||
|
||
|
||
Printed all double excitations greater than 0.032746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.6021 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4948 % / 73.9031 %
|
||
|
||
||T1||/||T2|| : 0.5712
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.423222 |
|
||
| 1 2 | 2 1 | 8 | | -0.126489 |
|
||
| 1 2 | 6 1 | 12 | | -0.204968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.825373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
|
||
Printed all single excitations greater than 0.099201
|
||
|
||
|
||
Printed all double excitations greater than 0.173664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2662 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5001 % / 3.2338 %
|
||
|
||
||T1||/||T2|| : 5.0776
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | 0.962044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.075521 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.059654 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.126420 |
|
||
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.045875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.196231
|
||
|
||
|
||
Printed all double excitations greater than 0.038646
|
||
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= 0.654746
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143975 3.917760
|
||
2 0.505760 13.762423
|
||
3 0.654762 17.816984
|
||
|
||
Converged root to diff. -0.000016 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.552112450613947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3210 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1220 % / 2.5570 %
|
||
|
||
||T1||/||T2|| : 6.0273
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.976367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.132371 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.037302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.197303
|
||
|
||
|
||
Printed all double excitations greater than 0.032735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.5997 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4955 % / 73.9049 %
|
||
|
||
||T1||/||T2|| : 0.5712
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.423108 |
|
||
| 1 2 | 2 1 | 8 | | -0.126679 |
|
||
| 1 2 | 6 1 | 12 | | -0.205012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.825359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
|
||
Printed all single excitations greater than 0.099196
|
||
|
||
|
||
Printed all double excitations greater than 0.173667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2687 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4989 % / 3.2324 %
|
||
|
||
||T1||/||T2|| : 5.0794
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | 0.962065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.075605 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.059571 |
|
||
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.126335 |
|
||
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.045858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.196233
|
||
|
||
|
||
Printed all double excitations greater than 0.038633
|
||
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= 0.505760
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144325 3.927283
|
||
2 0.509044 13.851796
|
||
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= 0.509044
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144320 3.927156
|
||
2 0.508980 13.850061
|
||
|
||
Converged root to diff. 0.000064 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.697894209523099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3612 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1213 % / 2.5175 %
|
||
|
||
||T1||/||T2|| : 6.0742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.976605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.131009 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.037144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.197344
|
||
|
||
|
||
Printed all double excitations greater than 0.032489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.5619 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5085 % / 73.9296 %
|
||
|
||
||T1||/||T2|| : 0.5706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.420830 |
|
||
| 1 2 | 2 1 | 8 | | -0.130691 |
|
||
| 1 2 | 6 1 | 12 | | -0.206288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.824931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
|
||
Printed all single excitations greater than 0.099120
|
||
|
||
|
||
Printed all double excitations greater than 0.173710
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.144320
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145053 3.947105
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.145053
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145053 3.947095
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -460.061821523958315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9471 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4384 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1201 % / 2.4414 %
|
||
|
||
||T1||/||T2|| : 6.1676
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.977054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.128353 |
|
||
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.036835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.197422
|
||
|
||
|
||
Printed all double excitations greater than 0.032010
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 465
|
||
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= 0.672074
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1582994965 4.3075484187
|
||
2 0.5577151939 15.1762024214
|
||
3 0.6628509691 18.0370923942
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.048575093442707
|
||
@@ 3 2 -459.649159395995980
|
||
@@ 3 3 -459.544023620809128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.4565 %
|
||
|
||
Double Excitation Contribution : 12.5435 %
|
||
|
||
||T1||/||T2|| : 2.6405
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.927603 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.298582 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.073082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.187036
|
||
|
||
Printed all double excitations greater than 0.070833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.1370 %
|
||
|
||
Double Excitation Contribution : 88.8630 %
|
||
|
||
||T1||/||T2|| : 0.3540
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.291369 |
|
||
| 1 3 | 2 1 | 9 | | -0.114678 |
|
||
| 1 3 | 6 1 | 13 | | -0.105942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.901158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.066744
|
||
|
||
Printed all double excitations greater than 0.188534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.7399 %
|
||
|
||
Double Excitation Contribution : 14.2601 %
|
||
|
||
||T1||/||T2|| : 2.4521
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | 0.919404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.228178 |
|
||
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.102423 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.193796 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.097724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.185192
|
||
|
||
Printed all double excitations greater than 0.075525
|
||
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= 0.662851
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158329 4.308342
|
||
2 0.557924 15.181879
|
||
3 0.662877 18.037795
|
||
|
||
Converged root to diff. -0.000026 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.543997810318331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.4675 %
|
||
|
||
Double Excitation Contribution : 12.5325 %
|
||
|
||
||T1||/||T2|| : 2.6418
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.927665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.298398 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.073081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.187048
|
||
|
||
Printed all double excitations greater than 0.070803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.1396 %
|
||
|
||
Double Excitation Contribution : 88.8604 %
|
||
|
||
||T1||/||T2|| : 0.3541
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.291274 |
|
||
| 1 3 | 2 1 | 9 | | -0.114993 |
|
||
| 1 3 | 6 1 | 13 | | -0.105979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.901104 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.066752
|
||
|
||
Printed all double excitations greater than 0.188532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.7361 %
|
||
|
||
Double Excitation Contribution : 14.2639 %
|
||
|
||
||T1||/||T2|| : 2.4517
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | 0.919394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.227897 |
|
||
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.102399 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.194293 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.097689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.185188
|
||
|
||
Printed all double excitations greater than 0.075535
|
||
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= 0.557924
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158663 4.317440
|
||
2 0.560186 15.243427
|
||
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= 0.560186
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158656 4.317261
|
||
2 0.560139 15.242150
|
||
|
||
Converged root to diff. 0.000047 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.646735871070973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.5913 %
|
||
|
||
Double Excitation Contribution : 12.4087 %
|
||
|
||
||T1||/||T2|| : 2.6569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.928348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.296497 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.072871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.187180
|
||
|
||
Printed all double excitations greater than 0.070452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.1708 %
|
||
|
||
Double Excitation Contribution : 88.8292 %
|
||
|
||
||T1||/||T2|| : 0.3546
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.290303 |
|
||
| 1 3 | 2 1 | 9 | | -0.118294 |
|
||
| 1 3 | 6 1 | 13 | | -0.106447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.900461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.066845
|
||
|
||
Printed all double excitations greater than 0.188499
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.158656
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159752 4.347062
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.159752
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159749 4.346991
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -460.047125590702649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.9707 %
|
||
|
||
Double Excitation Contribution : 12.0293 %
|
||
|
||
||T1||/||T2|| : 2.7043
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.930437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.290581 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.072253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.187585
|
||
|
||
Printed all double excitations greater than 0.069366
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 915
|
||
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= 0.661270
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1439632600 3.9174395806
|
||
2 0.5056056340 13.7582291649
|
||
3 0.6547457348 17.8165377502
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.062911329888323
|
||
@@ 3 2 -459.701268955932960
|
||
@@ 3 3 -459.552128855086892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3193 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1220 % / 2.5587 %
|
||
|
||
||T1||/||T2|| : 6.0253
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.976356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.132436 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.037304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.197301
|
||
|
||
|
||
Printed all double excitations greater than 0.032746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.6021 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4948 % / 73.9031 %
|
||
|
||
||T1||/||T2|| : 0.5712
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.423222 |
|
||
| 1 3 | 2 1 | 9 | | -0.126489 |
|
||
| 1 3 | 6 1 | 13 | | -0.204968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.825373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
|
||
Printed all single excitations greater than 0.099201
|
||
|
||
|
||
Printed all double excitations greater than 0.173664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2662 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5001 % / 3.2338 %
|
||
|
||
||T1||/||T2|| : 5.0776
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | 0.962044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.059654 |
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.126420 |
|
||
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.045875 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.075521 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.196231
|
||
|
||
|
||
Printed all double excitations greater than 0.038646
|
||
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= 0.654746
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143975 3.917760
|
||
2 0.505760 13.762423
|
||
3 0.654762 17.816984
|
||
|
||
Converged root to diff. -0.000016 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.552112450613947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3210 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1220 % / 2.5570 %
|
||
|
||
||T1||/||T2|| : 6.0273
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.976367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.132371 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.037302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.197303
|
||
|
||
|
||
Printed all double excitations greater than 0.032735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.5997 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4955 % / 73.9049 %
|
||
|
||
||T1||/||T2|| : 0.5712
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.423108 |
|
||
| 1 3 | 2 1 | 9 | | -0.126679 |
|
||
| 1 3 | 6 1 | 13 | | -0.205012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.825359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
|
||
Printed all single excitations greater than 0.099196
|
||
|
||
|
||
Printed all double excitations greater than 0.173667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2687 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4989 % / 3.2324 %
|
||
|
||
||T1||/||T2|| : 5.0794
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | 0.962065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.059571 |
|
||
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.126335 |
|
||
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.045858 |
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.075605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.196233
|
||
|
||
|
||
Printed all double excitations greater than 0.038633
|
||
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= 0.505760
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144325 3.927283
|
||
2 0.509044 13.851796
|
||
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= 0.509044
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144320 3.927156
|
||
2 0.508980 13.850061
|
||
|
||
Converged root to diff. 0.000064 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.697894209523099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3612 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1213 % / 2.5175 %
|
||
|
||
||T1||/||T2|| : 6.0742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.976605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.131009 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.037144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.197344
|
||
|
||
|
||
Printed all double excitations greater than 0.032489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.5619 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5085 % / 73.9296 %
|
||
|
||
||T1||/||T2|| : 0.5706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.420830 |
|
||
| 1 3 | 2 1 | 9 | | -0.130691 |
|
||
| 1 3 | 6 1 | 13 | | -0.206288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.824931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
|
||
Printed all single excitations greater than 0.099120
|
||
|
||
|
||
Printed all double excitations greater than 0.173710
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.144320
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145053 3.947105
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.145053
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145053 3.947095
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -460.061821523958315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9471 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4384 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1201 % / 2.4414 %
|
||
|
||
||T1||/||T2|| : 6.1676
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.977054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.128353 |
|
||
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.036835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.197422
|
||
|
||
|
||
Printed all double excitations greater than 0.032010
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 409
|
||
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= 0.844354
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5334668322 14.5163709338
|
||
2 0.8385429865 22.8179153829
|
||
3 0.8416547509 22.9025907986
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.673407757729649
|
||
@@ 4 2 -459.368331603386252
|
||
@@ 4 3 -459.365219839023894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1453 %
|
||
|
||
Double Excitation Contribution : 99.8547 %
|
||
|
||
||T1||/||T2|| : 0.0382
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.017727 |
|
||
| 2 3 | 2 1 | 7 | | -0.020267 |
|
||
| 3 2 | 1 1 | 3 | | -0.017727 |
|
||
| 3 2 | 2 1 | 4 | | -0.020267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.969051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.007625
|
||
|
||
Printed all double excitations greater than 0.199855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3972 %
|
||
|
||
Double Excitation Contribution : 3.6028 %
|
||
|
||
||T1||/||T2|| : 5.1727
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.694248 |
|
||
| 3 2 | 1 1 | 3 | | 0.694248 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.040297 |
|
||
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.040297 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.040297 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.040297 |
|
||
| 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.038005 |
|
||
| 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | 0.038005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.196364
|
||
|
||
Printed all double excitations greater than 0.037962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9026 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4283 %
|
||
|
||
Double Excitation Contribution : 3.5717 %
|
||
|
||
||T1||/||T2|| : 5.1959
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.694263 |
|
||
| 3 2 | 1 1 | 3 | | 0.694263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.038659 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.038659 |
|
||
| 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.038894 |
|
||
| 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | -0.038894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.196396
|
||
|
||
Printed all double excitations greater than 0.037798
|
||
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= 0.841655
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.533623 14.520629
|
||
2 0.838545 22.817978
|
||
3 0.841658 22.902671
|
||
|
||
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 -459.365216881667891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1455 %
|
||
|
||
Double Excitation Contribution : 99.8545 %
|
||
|
||
||T1||/||T2|| : 0.0382
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.017747 |
|
||
| 2 3 | 2 1 | 7 | | -0.020268 |
|
||
| 3 2 | 1 1 | 3 | | -0.017747 |
|
||
| 3 2 | 2 1 | 4 | | -0.020268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.969030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.007629
|
||
|
||
Printed all double excitations greater than 0.199854
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3972 %
|
||
|
||
Double Excitation Contribution : 3.6028 %
|
||
|
||
||T1||/||T2|| : 5.1727
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.694248 |
|
||
| 3 2 | 1 1 | 3 | | 0.694248 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.040297 |
|
||
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.040297 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.040297 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.040297 |
|
||
| 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.038005 |
|
||
| 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | 0.038005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.196364
|
||
|
||
Printed all double excitations greater than 0.037962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9027 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4282 %
|
||
|
||
Double Excitation Contribution : 3.5718 %
|
||
|
||
||T1||/||T2|| : 5.1959
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.694263 |
|
||
| 3 2 | 1 1 | 3 | | 0.694263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.038659 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.038659 |
|
||
| 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.038894 |
|
||
| 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | -0.038894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.196396
|
||
|
||
Printed all double excitations greater than 0.037798
|
||
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= 0.838545
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.533803 14.525514
|
||
2 0.838548 22.818050
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.368326656120018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1456 %
|
||
|
||
Double Excitation Contribution : 99.8544 %
|
||
|
||
||T1||/||T2|| : 0.0382
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.017758 |
|
||
| 2 3 | 2 1 | 7 | | -0.020274 |
|
||
| 3 2 | 1 1 | 3 | | -0.017758 |
|
||
| 3 2 | 2 1 | 4 | | -0.020274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.969002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.007632
|
||
|
||
Printed all double excitations greater than 0.199854
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3972 %
|
||
|
||
Double Excitation Contribution : 3.6028 %
|
||
|
||
||T1||/||T2|| : 5.1727
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.694248 |
|
||
| 3 2 | 1 1 | 3 | | 0.694248 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.040297 |
|
||
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.040297 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.040297 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.040297 |
|
||
| 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.038005 |
|
||
| 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | 0.038005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.196364
|
||
|
||
Printed all double excitations greater than 0.037962
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.533803
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.548622 14.928766
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.548622
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.548008 14.912049
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.548008
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.548033 14.912749
|
||
|
||
Converged root to diff. -0.000026 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.658841144650125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1655 %
|
||
|
||
Double Excitation Contribution : 99.8345 %
|
||
|
||
||T1||/||T2|| : 0.0407
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.019678 |
|
||
| 2 3 | 2 1 | 7 | | -0.020937 |
|
||
| 3 2 | 1 1 | 3 | | -0.019678 |
|
||
| 3 2 | 2 1 | 4 | | -0.020937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.966888 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.008136
|
||
|
||
Printed all double excitations greater than 0.199834
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 810
|
||
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= 0.843771
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4767347826 12.9726133364
|
||
2 0.8030879343 21.8531343337
|
||
3 0.8410824573 22.8870178971
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.730139807282455
|
||
@@ 4 2 -459.403786655644865
|
||
@@ 4 3 -459.365792132639626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3990 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1853 % / 99.4157 %
|
||
|
||
||T1||/||T2|| : 0.0633
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.029593 |
|
||
| 2 3 | 2 1 | 7 | | -0.033439 |
|
||
| 3 2 | 1 1 | 3 | | 0.029593 |
|
||
| 3 2 | 2 1 | 4 | | 0.033439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.967408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
|
||
Printed all single excitations greater than 0.012633
|
||
|
||
|
||
Printed all double excitations greater than 0.199601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1571 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1045 % / 0.7384 %
|
||
|
||
||T1||/||T2|| : 10.8461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.702929 |
|
||
| 3 2 | 1 1 | 3 | | 0.702929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.019300 |
|
||
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.019379 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.019379 |
|
||
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.019300 |
|
||
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.018783 |
|
||
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.018783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.199155
|
||
|
||
|
||
Printed all double excitations greater than 0.018362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8498 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1715 % / 0.9786 %
|
||
|
||
||T1||/||T2|| : 9.2705
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.702972 |
|
||
| 3 2 | 1 1 | 3 | | -0.702972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.014063 |
|
||
| 3 2 1 1 | 1 1 2 1 | 4 1 | (-) 4 | -0.005358 |
|
||
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.013288 |
|
||
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.007606 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 4 | (-) 46 | -0.005358 |
|
||
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.006255 |
|
||
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.007606 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.006255 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.013288 |
|
||
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.009917 |
|
||
| 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | -0.005416 |
|
||
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | -0.019594 |
|
||
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.007015 |
|
||
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | -0.007222 |
|
||
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005448 |
|
||
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.011886 |
|
||
| 1 2 3 1 | 5 1 1 1 | 12 1 | (-) 12 | 0.009342 |
|
||
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.006014 |
|
||
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.011886 |
|
||
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.005280 |
|
||
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.005462 |
|
||
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.009811 |
|
||
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.006258 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.006014 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.011886 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | -0.009917 |
|
||
| 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.005416 |
|
||
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.019594 |
|
||
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007015 |
|
||
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.007222 |
|
||
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | -0.005280 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.005448 |
|
||
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.005462 |
|
||
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.009811 |
|
||
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.006258 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.011886 |
|
||
| 3 1 1 2 | 1 7 1 1 | 1 13 | (-) 181 | 0.009342 |
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.012682 |
|
||
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.016612 |
|
||
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.007185 |
|
||
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.014751 |
|
||
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.021443 |
|
||
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.008730 |
|
||
| 4 1 2 2 | 1 7 1 1 | 7 13 | (-) 187 | -0.008843 |
|
||
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.009335 |
|
||
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.006323 |
|
||
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.006441 |
|
||
| 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | -0.016964 |
|
||
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.007185 |
|
||
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.014751 |
|
||
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.008730 |
|
||
| 1 1 3 2 | 5 2 1 1 | 12 8 | (-) 117 | -0.008843 |
|
||
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 129 | -0.004515 |
|
||
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.009706 |
|
||
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | -0.005262 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | 0.004460 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 143 | -0.004515 |
|
||
| 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.011139 |
|
||
| 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | -0.009335 |
|
||
| 1 1 3 2 | 5 4 1 1 | 12 10 | (-) 147 | 0.004439 |
|
||
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.009335 |
|
||
| 1 1 3 2 | 1 5 1 1 | 8 11 | (+) 158 | 0.005039 |
|
||
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.009706 |
|
||
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.005935 |
|
||
| 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.011139 |
|
||
| 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | -0.009063 |
|
||
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.006323 |
|
||
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.006323 |
|
||
| 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.009335 |
|
||
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.006323 |
|
||
| 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | 0.016964 |
|
||
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.006441 |
|
||
| 1 1 3 2 | 1 7 1 1 | 8 13 | (+) 188 | 0.005665 |
|
||
| 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | -0.005262 |
|
||
| 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | 0.006289 |
|
||
| 1 1 3 2 | 2 7 1 1 | 9 13 | (-) 189 | 0.004439 |
|
||
| 1 1 3 2 | 3 7 1 1 | 10 13 | (+) 190 | 0.006982 |
|
||
| 1 1 3 2 | 5 7 1 1 | 12 13 | (-) 192 | 0.006369 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.015778 |
|
||
| 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | 0.004513 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | -0.006014 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 274 | -0.015778 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 282 | 0.004513 |
|
||
| 4 1 1 1 | 1 5 1 2 | 1 13 | (+) 322 | 0.004558 |
|
||
| 4 1 1 1 | 1 5 1 2 | 1 13 | (-) 322 | -0.008049 |
|
||
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.005830 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.004919 |
|
||
| 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.015778 |
|
||
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.007491 |
|
||
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | -0.019026 |
|
||
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.016685 |
|
||
| 3 1 2 1 | 1 1 1 2 | 3 9 | (-) 292 | 0.006546 |
|
||
| 3 1 2 1 | 3 2 1 2 | 5 10 | (+) 302 | -0.006178 |
|
||
| 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.006014 |
|
||
| 3 1 2 1 | 1 7 1 2 | 3 15 | (-) 340 | -0.015778 |
|
||
| 3 1 2 1 | 1 8 1 2 | 3 16 | (-) 348 | 0.004513 |
|
||
| 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | -0.004513 |
|
||
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.005830 |
|
||
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.004919 |
|
||
| 2 1 3 1 | 3 2 1 2 | 8 10 | (+) 305 | -0.004867 |
|
||
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.007564 |
|
||
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | 0.007491 |
|
||
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.019026 |
|
||
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.016685 |
|
||
| 4 2 1 2 | 1 3 2 1 | 2 19 | (+) 371 | 0.004867 |
|
||
| 3 2 2 2 | 3 1 1 1 | 5 17 | (-) 358 | -0.006546 |
|
||
| 2 2 3 2 | 2 2 1 1 | 7 18 | (+) 368 | 0.006178 |
|
||
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.007564 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 21 | (+) 388 | -0.004558 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 21 | (-) 388 | 0.008049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9993
|
||
|
||
|
||
Printed all single excitations greater than 0.198846
|
||
|
||
|
||
Printed all double excitations greater than 0.004290
|
||
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= 0.841082
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.476896 12.977007
|
||
2 0.803090 21.853182
|
||
3 0.841084 22.887071
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.365790176111773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3996 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1854 % / 99.4150 %
|
||
|
||
||T1||/||T2|| : 0.0633
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.029627 |
|
||
| 2 3 | 2 1 | 7 | | -0.033453 |
|
||
| 3 2 | 1 1 | 3 | | 0.029627 |
|
||
| 3 2 | 2 1 | 4 | | 0.033453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.967384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
|
||
Printed all single excitations greater than 0.012642
|
||
|
||
|
||
Printed all double excitations greater than 0.199600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1571 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1045 % / 0.7384 %
|
||
|
||
||T1||/||T2|| : 10.8461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.702929 |
|
||
| 3 2 | 1 1 | 3 | | 0.702929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.019300 |
|
||
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.019379 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.019379 |
|
||
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.019300 |
|
||
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.018783 |
|
||
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.018783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.199155
|
||
|
||
|
||
Printed all double excitations greater than 0.018362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8498 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1715 % / 0.9787 %
|
||
|
||
||T1||/||T2|| : 9.2705
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.702972 |
|
||
| 3 2 | 1 1 | 3 | | -0.702972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.014063 |
|
||
| 3 2 1 1 | 1 1 2 1 | 4 1 | (-) 4 | -0.005358 |
|
||
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.013288 |
|
||
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.007606 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 4 | (-) 46 | -0.005358 |
|
||
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.006255 |
|
||
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.007606 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.006255 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.013288 |
|
||
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.009917 |
|
||
| 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | -0.005416 |
|
||
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | -0.019594 |
|
||
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.007015 |
|
||
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | -0.007222 |
|
||
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005448 |
|
||
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.011886 |
|
||
| 1 2 3 1 | 5 1 1 1 | 12 1 | (-) 12 | 0.009342 |
|
||
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.006014 |
|
||
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.011886 |
|
||
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.005280 |
|
||
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.005462 |
|
||
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.009811 |
|
||
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.006258 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.006014 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.011886 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | -0.009917 |
|
||
| 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.005416 |
|
||
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.019594 |
|
||
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007015 |
|
||
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.007222 |
|
||
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | -0.005280 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.005448 |
|
||
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.005462 |
|
||
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.009811 |
|
||
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.006258 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.011886 |
|
||
| 3 1 1 2 | 1 7 1 1 | 1 13 | (-) 181 | 0.009342 |
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.012691 |
|
||
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.016612 |
|
||
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.007185 |
|
||
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.014751 |
|
||
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.021443 |
|
||
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.008729 |
|
||
| 4 1 2 2 | 1 7 1 1 | 7 13 | (-) 187 | -0.008842 |
|
||
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.009335 |
|
||
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.006323 |
|
||
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.006441 |
|
||
| 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | -0.016964 |
|
||
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.007185 |
|
||
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.014751 |
|
||
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.008729 |
|
||
| 1 1 3 2 | 5 2 1 1 | 12 8 | (-) 117 | -0.008842 |
|
||
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 129 | -0.004515 |
|
||
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.009706 |
|
||
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | -0.005262 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | 0.004460 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 143 | -0.004515 |
|
||
| 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.011139 |
|
||
| 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | -0.009335 |
|
||
| 1 1 3 2 | 5 4 1 1 | 12 10 | (-) 147 | 0.004439 |
|
||
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.009335 |
|
||
| 1 1 3 2 | 1 5 1 1 | 8 11 | (+) 158 | 0.005039 |
|
||
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.009706 |
|
||
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.005935 |
|
||
| 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.011139 |
|
||
| 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | -0.009063 |
|
||
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.006323 |
|
||
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.006323 |
|
||
| 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.009335 |
|
||
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.006323 |
|
||
| 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | 0.016964 |
|
||
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.006441 |
|
||
| 1 1 3 2 | 1 7 1 1 | 8 13 | (+) 188 | 0.005665 |
|
||
| 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | -0.005262 |
|
||
| 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | 0.006289 |
|
||
| 1 1 3 2 | 2 7 1 1 | 9 13 | (-) 189 | 0.004439 |
|
||
| 1 1 3 2 | 3 7 1 1 | 10 13 | (+) 190 | 0.006982 |
|
||
| 1 1 3 2 | 5 7 1 1 | 12 13 | (-) 192 | 0.006369 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.015778 |
|
||
| 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | 0.004513 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | -0.006014 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 274 | -0.015778 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 282 | 0.004513 |
|
||
| 4 1 1 1 | 1 5 1 2 | 1 13 | (+) 322 | 0.004558 |
|
||
| 4 1 1 1 | 1 5 1 2 | 1 13 | (-) 322 | -0.008049 |
|
||
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.005830 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.004919 |
|
||
| 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.015778 |
|
||
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.007491 |
|
||
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | -0.019027 |
|
||
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.016685 |
|
||
| 3 1 2 1 | 1 1 1 2 | 3 9 | (-) 292 | 0.006546 |
|
||
| 3 1 2 1 | 3 2 1 2 | 5 10 | (+) 302 | -0.006178 |
|
||
| 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.006014 |
|
||
| 3 1 2 1 | 1 7 1 2 | 3 15 | (-) 340 | -0.015778 |
|
||
| 3 1 2 1 | 1 8 1 2 | 3 16 | (-) 348 | 0.004513 |
|
||
| 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | -0.004513 |
|
||
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.005830 |
|
||
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.004919 |
|
||
| 2 1 3 1 | 3 2 1 2 | 8 10 | (+) 305 | -0.004867 |
|
||
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.007564 |
|
||
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | 0.007491 |
|
||
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.019027 |
|
||
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.016685 |
|
||
| 4 2 1 2 | 1 3 2 1 | 2 19 | (+) 371 | 0.004867 |
|
||
| 3 2 2 2 | 3 1 1 1 | 5 17 | (-) 358 | -0.006546 |
|
||
| 2 2 3 2 | 2 2 1 1 | 7 18 | (+) 368 | 0.006178 |
|
||
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.007564 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 21 | (+) 388 | -0.004558 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 21 | (-) 388 | 0.008049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9993
|
||
|
||
|
||
Printed all single excitations greater than 0.198846
|
||
|
||
|
||
Printed all double excitations greater than 0.004290
|
||
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= 0.803090
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.479120 13.037517
|
||
2 0.803128 21.854233
|
||
|
||
Converged root to diff. -0.000039 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.403746279906102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4074 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1868 % / 99.4058 %
|
||
|
||
||T1||/||T2|| : 0.0640
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.030081 |
|
||
| 2 3 | 2 1 | 7 | | -0.033635 |
|
||
| 3 2 | 1 1 | 3 | | 0.030081 |
|
||
| 3 2 | 2 1 | 4 | | 0.033635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.967014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.012766
|
||
|
||
|
||
Printed all double excitations greater than 0.199592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1044 % / 0.7377 %
|
||
|
||
||T1||/||T2|| : 10.8518
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.702932 |
|
||
| 3 2 | 1 1 | 3 | | 0.702932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.019279 |
|
||
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.019372 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.019372 |
|
||
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.019279 |
|
||
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.018775 |
|
||
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.018775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.199156
|
||
|
||
|
||
Printed all double excitations greater than 0.018352
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.479120
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.494614 13.459120
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.494614
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.493988 13.442095
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.493988
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.494013 13.442785
|
||
|
||
Converged root to diff. -0.000025 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.712861331308943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4678 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1954 % / 99.3368 %
|
||
|
||
||T1||/||T2|| : 0.0686
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.033559 |
|
||
| 2 3 | 2 1 | 7 | | -0.034808 |
|
||
| 3 2 | 1 1 | 3 | | 0.033559 |
|
||
| 3 2 | 2 1 | 4 | | 0.034808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.964553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.013679
|
||
|
||
|
||
Printed all double excitations greater than 0.199532
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -460.0309569686
|
||
Total MP2 energy: -460.1839583775
|
||
Total CC2 energy: -460.1848928330
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3691225 | 10.04433 | 81013.028 | 97.65 |
|
||
| ^1A1 | 2 | 0.6962648 | 18.94633 | 152812.455 | 89.42 |
|
||
| ^1A1 | 3 | 0.7997240 | 21.76160 | 175519.121 | 95.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1832993 | 4.98783 | 40229.548 | 99.65 |
|
||
| ^3A1 | 2 | 0.6405763 | 17.43097 | 140590.247 | 98.66 |
|
||
| ^3A1 | 3 | 0.7097523 | 19.31334 | 155772.625 | 99.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1749609 | 4.76093 | 38399.469 | 95.79 |
|
||
| ^1B1 | 2 | 0.6708652 | 18.25517 | 147237.897 | 93.82 |
|
||
| ^1B1 | 3 | 0.8219901 | 22.36749 | 180405.966 | 97.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1536470 | 4.18095 | 33721.621 | 99.02 |
|
||
| ^3B1 | 2 | 0.6613557 | 17.99640 | 145150.791 | 98.01 |
|
||
| ^3B1 | 3 | 0.7847771 | 21.35487 | 172238.670 | 99.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1749609 | 4.76093 | 38399.469 | 95.79 |
|
||
| ^1B2 | 2 | 0.6708652 | 18.25517 | 147237.897 | 93.82 |
|
||
| ^1B2 | 3 | 0.8219901 | 22.36749 | 180405.966 | 97.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1536470 | 4.18095 | 33721.621 | 99.02 |
|
||
| ^3B2 | 2 | 0.6613557 | 17.99640 | 145150.791 | 98.01 |
|
||
| ^3B2 | 3 | 0.7847771 | 21.35487 | 172238.670 | 99.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.8491777 | 23.10730 | 186372.950 | 98.46 |
|
||
| ^1A2 | 2 | 0.8501406 | 23.13350 | 186584.291 | 98.26 |
|
||
| ^1A2 | 3 | 0.9669366 | 26.31168 | 212218.048 | 98.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.8110535 | 22.06989 | 178005.670 | 99.61 |
|
||
| ^3A2 | 2 | 0.8522040 | 23.18965 | 187037.147 | 99.50 |
|
||
| ^3A2 | 3 | 0.9264973 | 25.21128 | 203342.660 | 99.56 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.8157703130
|
||
2 ^1A1 -459.4886280508
|
||
3 ^1A1 -459.3851688651
|
||
1 ^3A1 -460.0015935239
|
||
2 ^3A1 -459.5443165304
|
||
3 ^3A1 -459.4751405253
|
||
1 ^1B1 -460.0099319779
|
||
2 ^1B1 -459.5140276051
|
||
3 ^1B1 -459.3629027618
|
||
1 ^3B1 -460.0312458218
|
||
2 ^3B1 -459.5235371632
|
||
3 ^3B1 -459.4001157027
|
||
1 ^1B2 -460.0099319779
|
||
2 ^1B2 -459.5140276051
|
||
3 ^1B2 -459.3629027618
|
||
1 ^3B2 -460.0312458218
|
||
2 ^3B2 -459.5235371632
|
||
3 ^3B2 -459.4001157027
|
||
1 ^1A2 -459.3357151824
|
||
2 ^1A2 -459.3347522415
|
||
3 ^1A2 -459.2179562519
|
||
1 ^3A2 -459.3738393147
|
||
2 ^3A2 -459.3326888766
|
||
3 ^3A2 -459.2583954951
|
||
|
||
|
||
Total SCF energy: -460.0309569686
|
||
Total RSTAR energy: -460.1848928330
|
||
Total CCSD energy: -460.2035029346
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3674810 | 9.99967 | 80652.763 | 94.80 |
|
||
| ^1A1 | 2 | 0.5892656 | 16.03473 | 129328.849 | 54.42 |
|
||
| ^1A1 | 3 | 0.6817488 | 18.55133 | 149626.565 | 9.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1862335 | 5.06767 | 40873.537 | 99.51 |
|
||
| ^3A1 | 2 | 0.6058914 | 16.48714 | 132977.796 | 95.90 |
|
||
| ^3A1 | 3 | 0.7093450 | 19.30226 | 155683.236 | 98.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1649372 | 4.48817 | 36199.536 | 89.95 |
|
||
| ^1B1 | 2 | 0.6080008 | 16.54454 | 133440.746 | 13.86 |
|
||
| ^1B1 | 3 | 0.6720739 | 18.28806 | 147503.177 | 80.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1486642 | 4.04536 | 32628.012 | 97.87 |
|
||
| ^3B1 | 2 | 0.5583711 | 15.19405 | 122548.299 | 24.81 |
|
||
| ^3B1 | 3 | 0.6612703 | 17.99408 | 145132.056 | 96.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1649372 | 4.48817 | 36199.536 | 89.95 |
|
||
| ^1B2 | 2 | 0.6080008 | 16.54454 | 133440.746 | 13.86 |
|
||
| ^1B2 | 3 | 0.6720739 | 18.28806 | 147503.177 | 80.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1486642 | 4.04536 | 32628.012 | 97.87 |
|
||
| ^3B2 | 2 | 0.5583711 | 15.19405 | 122548.299 | 24.81 |
|
||
| ^3B2 | 3 | 0.6612703 | 17.99408 | 145132.056 | 96.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.6356547 | 17.29704 | 139510.071 | 0.38 |
|
||
| ^1A2 | 2 | 0.8410181 | 22.88527 | 184582.125 | 96.69 |
|
||
| ^1A2 | 3 | 0.8443535 | 22.97603 | 185314.182 | 96.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5800180 | 15.78309 | 127299.245 | 1.07 |
|
||
| ^3A2 | 2 | 0.8057423 | 21.92536 | 176839.982 | 99.25 |
|
||
| ^3A2 | 3 | 0.8437712 | 22.96018 | 185186.371 | 99.01 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.8360219060
|
||
2 ^1A1 -459.6142373335
|
||
3 ^1A1 -459.5217541376
|
||
1 ^3A1 -460.0172693953
|
||
2 ^3A1 -459.5976115091
|
||
3 ^3A1 -459.4941579113
|
||
1 ^1B1 -460.0385657111
|
||
2 ^1B1 -459.5955021544
|
||
3 ^1B1 -459.5314290014
|
||
1 ^3B1 -460.0548387734
|
||
2 ^3B1 -459.6451317940
|
||
3 ^3B1 -459.5422326276
|
||
1 ^1B2 -460.0385657111
|
||
2 ^1B2 -459.5955021544
|
||
3 ^1B2 -459.5314290014
|
||
1 ^3B2 -460.0548387734
|
||
2 ^3B2 -459.6451317940
|
||
3 ^3B2 -459.5422326276
|
||
1 ^1A2 -459.5678482750
|
||
2 ^1A2 -459.3624848835
|
||
3 ^1A2 -459.3591493854
|
||
1 ^3A2 -459.6234848930
|
||
2 ^3A2 -459.3977606837
|
||
3 ^3A2 -459.3597317346
|
||
|
||
|
||
Total SCF energy: -460.0309569686
|
||
Total RSTAR energy: -460.2035029346
|
||
Total CC3 energy: -460.2068745899
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3634909 | 9.89109 | 79777.022 | 94.03 |
|
||
| ^1A1 | 2 | 0.5472819 | 14.89230 | 120114.492 | 33.29 |
|
||
| ^1A1 | 3 | 0.6346327 | 17.26924 | 139285.783 | 19.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1870707 | 5.09045 | 41057.278 | 99.49 |
|
||
| ^3A1 | 2 | 0.6007320 | 16.34675 | 131845.438 | 95.06 |
|
||
| ^3A1 | 3 | 0.7079522 | 19.26436 | 155377.538 | 98.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1597490 | 4.34699 | 35060.852 | 87.97 |
|
||
| ^1B1 | 2 | 0.5601387 | 15.24215 | 122936.238 | 11.17 |
|
||
| ^1B1 | 3 | 0.6628768 | 18.03779 | 145484.636 | 85.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1450531 | 3.94709 | 31835.468 | 97.44 |
|
||
| ^3B1 | 2 | 0.5089804 | 13.85006 | 111708.280 | 24.56 |
|
||
| ^3B1 | 3 | 0.6547621 | 17.81698 | 143703.678 | 96.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1597490 | 4.34699 | 35060.852 | 87.97 |
|
||
| ^1B2 | 2 | 0.5601387 | 15.24215 | 122936.238 | 11.17 |
|
||
| ^1B2 | 3 | 0.6628768 | 18.03779 | 145484.636 | 85.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1450531 | 3.94709 | 31835.468 | 97.44 |
|
||
| ^3B2 | 2 | 0.5089804 | 13.85006 | 111708.280 | 24.56 |
|
||
| ^3B2 | 3 | 0.6547621 | 17.81698 | 143703.678 | 96.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5480334 | 14.91275 | 120279.437 | 0.17 |
|
||
| ^1A2 | 2 | 0.8385479 | 22.81805 | 184039.997 | 96.40 |
|
||
| ^1A2 | 3 | 0.8416577 | 22.90267 | 184722.514 | 96.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4940133 | 13.44278 | 108423.377 | 0.47 |
|
||
| ^3A2 | 2 | 0.8031283 | 21.85423 | 176266.288 | 99.16 |
|
||
| ^3A2 | 3 | 0.8410844 | 22.88707 | 184596.690 | 98.85 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.8433837307
|
||
2 ^1A1 -459.6595926899
|
||
3 ^1A1 -459.5722418602
|
||
1 ^3A1 -460.0198038639
|
||
2 ^3A1 -459.6061425679
|
||
3 ^3A1 -459.4989224306
|
||
1 ^1B1 -460.0471255907
|
||
2 ^1B1 -459.6467358711
|
||
3 ^1B1 -459.5439978103
|
||
1 ^3B1 -460.0618215240
|
||
2 ^3B1 -459.6978942095
|
||
3 ^3B1 -459.5521124506
|
||
1 ^1B2 -460.0471255907
|
||
2 ^1B2 -459.6467358711
|
||
3 ^1B2 -459.5439978103
|
||
1 ^3B2 -460.0618215240
|
||
2 ^3B2 -459.6978942095
|
||
3 ^3B2 -459.5521124506
|
||
1 ^1A2 -459.6588411447
|
||
2 ^1A2 -459.3683266561
|
||
3 ^1A2 -459.3652168817
|
||
1 ^3A2 -459.7128613313
|
||
2 ^3A2 -459.4037462799
|
||
3 ^3A2 -459.3657901761
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 166.023 70.265
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:12:36 2020
|
||
Host name : nazare094.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 2 minutes 46 seconds
|
||
Total wall time used in DALTON: 1 minute 10 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:12:36 2020
|
||
Host name : nazare094.cluster
|