9533 lines
433 KiB
Plaintext
9533 lines
433 KiB
Plaintext
|
||
|
||
************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
|
||
************************************************************************
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||
|
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This is output from DALTON release Dalton2017.alpha (2017)
|
||
( Web site: http://daltonprogram.org )
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|
||
----------------------------------------------------------------------------
|
||
|
||
NOTE:
|
||
|
||
Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
||
The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
||
See the home page "http://daltonprogram.org" for further information.
|
||
|
||
If results obtained with this code are published,
|
||
the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
|
||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
|
||
P. Dahle, E. K. Dalskov, U. Ekstroem,
|
||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
|
||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
|
||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
|
||
P. Joergensen, J. Kauczor, S. Kirpekar,
|
||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
|
||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
|
||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
|
||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
|
||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
|
||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
|
||
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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||
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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||
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
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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||
|
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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)
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||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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||
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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||
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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||
Ove Christiansen, Aarhus University, Denmark (CC module)
|
||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
|
||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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||
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
|
||
Paal Dahle, University of Oslo, Norway (Parallelization)
|
||
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)
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||
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)
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||
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)
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||
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)
|
||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
|
||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
|
||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
|
||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
|
||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
|
||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
|
||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
|
||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
|
||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
|
||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
|
||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
|
||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
|
||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
|
||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
|
||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
|
||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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||
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
|
||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
|
||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
|
||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
|
||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
|
||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
|
||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
|
||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Anders Osted, Copenhagen University, Denmark (QM/MM)
|
||
Martin J. Packer, University of Sheffield, UK (SOPPA)
|
||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
|
||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
|
||
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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||
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
|
||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
|
||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
|
||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
|
||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
|
||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
|
||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
|
||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
|
||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
|
||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
|
||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
|
||
David P. Tew, University of Bristol, England (CCSD(R12))
|
||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
|
||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
|
||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
|
||
--------------------------------------------------------------------------------
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||
|
||
Date and time (Linux) : Wed Jan 22 19:22:16 2020
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||
Host name : nazare086.cluster
|
||
|
||
* Work memory size : 1280000000 = 9.537 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ
|
||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
|
||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
|
||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
|
||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
|
||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
|
||
**INTEGRALS
|
||
.DIPLEN
|
||
.DEROVL
|
||
.DERHAM
|
||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
|
||
3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVQZ
|
||
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 2.900
|
||
|
||
|
||
*******************************************************************
|
||
*********** 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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||
------------------------------------------------------------------------
|
||
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-pVQZ"
|
||
|
||
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-pVQZ"
|
||
|
||
|
||
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 0.08123853 Isotope 1
|
||
1 : 0.00000000 0.00000000 -2.81876147 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-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
|
||
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 139 109
|
||
----------------------------------------------------------------------
|
||
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 -2.8187614682
|
||
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0812385318
|
||
|
||
|
||
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 : 1.534614 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
|
||
between atoms 2 and 1, "Cl " and "H ".
|
||
|
||
Min HX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: Cl H 1.534614
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 2.306979 0.000000 1.000000 0.000000
|
||
IC 2.306979 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 219065.24 MHz ( 7.307230 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 5.862068965517 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 48 25 25 11
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H s 1
|
||
2 H s 2
|
||
3 H s 3
|
||
4 H s 4
|
||
5 H pz 7
|
||
6 H pz 10
|
||
7 H pz 13
|
||
8 H dxx 14
|
||
9 H dyy 17
|
||
10 H dzz 19
|
||
11 H dxx 20
|
||
12 H dyy 23
|
||
13 H dzz 25
|
||
14 H fxxz 28
|
||
15 H fyyz 33
|
||
16 H fzzz 35
|
||
17 Cl s 36
|
||
18 Cl s 37
|
||
19 Cl s 38
|
||
20 Cl s 39
|
||
21 Cl s 40
|
||
22 Cl s 41
|
||
23 Cl pz 44
|
||
24 Cl pz 47
|
||
25 Cl pz 50
|
||
26 Cl pz 53
|
||
27 Cl pz 56
|
||
28 Cl dxx 57
|
||
29 Cl dyy 60
|
||
30 Cl dzz 62
|
||
31 Cl dxx 63
|
||
32 Cl dyy 66
|
||
33 Cl dzz 68
|
||
34 Cl dxx 69
|
||
35 Cl dyy 72
|
||
36 Cl dzz 74
|
||
37 Cl fxxz 77
|
||
38 Cl fyyz 82
|
||
39 Cl fzzz 84
|
||
40 Cl fxxz 87
|
||
41 Cl fyyz 92
|
||
42 Cl fzzz 94
|
||
43 Cl g500 95
|
||
44 Cl g500 98
|
||
45 Cl g500 100
|
||
46 Cl g500 105
|
||
47 Cl g500 107
|
||
48 Cl g500 109
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
49 H px 5
|
||
50 H px 8
|
||
51 H px 11
|
||
52 H dxz 16
|
||
53 H dxz 22
|
||
54 H fxxx 26
|
||
55 H fxyy 29
|
||
56 H fxzz 31
|
||
57 Cl px 42
|
||
58 Cl px 45
|
||
59 Cl px 48
|
||
60 Cl px 51
|
||
61 Cl px 54
|
||
62 Cl dxz 59
|
||
63 Cl dxz 65
|
||
64 Cl dxz 71
|
||
65 Cl fxxx 75
|
||
66 Cl fxyy 78
|
||
67 Cl fxzz 80
|
||
68 Cl fxxx 85
|
||
69 Cl fxyy 88
|
||
70 Cl fxzz 90
|
||
71 Cl g500 97
|
||
72 Cl g500 102
|
||
73 Cl g500 104
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
74 H py 6
|
||
75 H py 9
|
||
76 H py 12
|
||
77 H dyz 18
|
||
78 H dyz 24
|
||
79 H fxxy 27
|
||
80 H fyyy 32
|
||
81 H fyzz 34
|
||
82 Cl py 43
|
||
83 Cl py 46
|
||
84 Cl py 49
|
||
85 Cl py 52
|
||
86 Cl py 55
|
||
87 Cl dyz 61
|
||
88 Cl dyz 67
|
||
89 Cl dyz 73
|
||
90 Cl fxxy 76
|
||
91 Cl fyyy 81
|
||
92 Cl fyzz 83
|
||
93 Cl fxxy 86
|
||
94 Cl fyyy 91
|
||
95 Cl fyzz 93
|
||
96 Cl g500 99
|
||
97 Cl g500 106
|
||
98 Cl g500 108
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
99 H dxy 15
|
||
100 H dxy 21
|
||
101 H fxyz 30
|
||
102 Cl dxy 58
|
||
103 Cl dxy 64
|
||
104 Cl dxy 70
|
||
105 Cl fxyz 79
|
||
106 Cl fxyz 89
|
||
107 Cl g500 96
|
||
108 Cl g500 101
|
||
109 Cl g500 103
|
||
|
||
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 -1.43770643 -3.65428500 -12.18938271
|
||
|
||
|
||
Time used in DERHAM is 0.13 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 4120173 ( 22.9% )
|
||
HERMIT - Megabytes written: 47.178
|
||
|
||
Time used in TWOINT is 2.02 seconds
|
||
Total CPU time used in HERMIT: 2.37 seconds
|
||
Total wall time used in HERMIT: 0.61 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
|
||
-104.884279 -10.684840 -8.072463 -2.436535 -0.681612
|
||
-0.307602 -0.222224 -0.165948 -0.020646
|
||
|
||
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) : Wed Jan 22 19:22:16 2020
|
||
Host name : nazare086.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 109 | 48 25 25 11
|
||
@ Number of basis functions 109 | 48 25 25 11
|
||
|
||
** 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
|
||
-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 )
|
||
CPU time used in FORMSUP is 0.81 seconds
|
||
WALL time used in FORMSUP is 0.23 seconds
|
||
@ 1 -460.012275622 1.42D+00 -4.60D+02 5 2 2 0
|
||
Virial theorem: -V/T = 2.004161
|
||
@ MULPOP H 0.10; Cl -0.10;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -460.075824941 2.64D-01 -6.35D-02 5 2 2 0
|
||
Virial theorem: -V/T = 1.999618
|
||
@ MULPOP H 0.18; Cl -0.18;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -460.080404878 7.97D-02 -4.58D-03 5 2 2 0
|
||
Virial theorem: -V/T = 2.000926
|
||
@ MULPOP H 0.18; Cl -0.18;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -460.080954536 2.26D-02 -5.50D-04 5 2 2 0
|
||
Virial theorem: -V/T = 2.000540
|
||
@ MULPOP H 0.20; Cl -0.20;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -460.081054820 6.53D-03 -1.00D-04 5 2 2 0
|
||
Virial theorem: -V/T = 2.000581
|
||
@ MULPOP H 0.20; Cl -0.20;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -460.081063984 1.56D-03 -9.16D-06 5 2 2 0
|
||
Virial theorem: -V/T = 2.000587
|
||
@ MULPOP H 0.21; Cl -0.21;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -460.081064350 3.08D-04 -3.66D-07 5 2 2 0
|
||
Virial theorem: -V/T = 2.000589
|
||
@ MULPOP H 0.21; Cl -0.21;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -460.081064365 7.80D-05 -1.53D-08 5 2 2 0
|
||
Virial theorem: -V/T = 2.000589
|
||
@ MULPOP H 0.21; Cl -0.21;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -460.081064366 1.10D-05 -8.85D-10 5 2 2 0
|
||
Virial theorem: -V/T = 2.000589
|
||
@ MULPOP H 0.21; Cl -0.21;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -460.081064366 1.08D-06 -1.31D-11 5 2 2 0
|
||
Virial theorem: -V/T = 2.000589
|
||
@ MULPOP H 0.21; Cl -0.21;
|
||
-----------------------------------------------------------------------------
|
||
@ 11 -460.081064366 3.13D-07 1.14D-13 5 2 2 0
|
||
|
||
@ *** DIIS converged in 11 iterations !
|
||
@ Converged SCF energy, gradient: -460.081064366396 3.13D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 5 2 2 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -104.85766622 -10.57874012 -8.04541556 -1.08058574 -0.57031569
|
||
0.05630732 0.23921808 0.25339188 0.36926761 0.52178017
|
||
0.65690387 0.93832893 0.99222136 1.11132818 1.44843818
|
||
1.47790042 1.49539409 1.50728959 2.08722566 2.20546061
|
||
2.24185184 2.44455206 2.53515276 3.10357293 3.38694439
|
||
|
||
2 B1 -8.04409136 -0.47072939 0.30129620 0.42771012 0.74136714
|
||
1.14028917 1.43055500 1.56291388 1.69204631 1.96169851
|
||
2.31161203 2.76313176 3.92145455 4.02246457 4.17793136
|
||
4.29932243 4.49130820 4.65664988 6.01702854 6.21699923
|
||
7.10543890 8.60454348
|
||
|
||
3 B2 -8.04409136 -0.47072939 0.30129620 0.42771012 0.74136714
|
||
1.14028917 1.43055500 1.56291388 1.69204631 1.96169851
|
||
2.31161203 2.76313176 3.92145455 4.02246457 4.17793136
|
||
4.29932243 4.49130820 4.65664988 6.01702854 6.21699923
|
||
7.10543890 8.60454348
|
||
|
||
4 A2 0.52178017 1.47790042 1.50728959 2.20546061 3.94456523
|
||
3.94925584 4.01821266 4.31898524 6.30230502 8.15090404
|
||
8.71454652
|
||
|
||
E(LUMO) : 0.05630732 au (symmetry 1)
|
||
- E(HOMO) : -0.47072939 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.52703671 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 1.438 0.388
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -460.081064366396
|
||
@ Nuclear repulsion: 5.862068965517
|
||
@ Electronic energy: -465.943133331913
|
||
|
||
@ Final gradient norm: 0.000000312884
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:22:17 2020
|
||
Host name : nazare086.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 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 0.0001 0.0006 -0.2294 -0.6213 -0.5823 0.1496
|
||
2 H :s -0.0000 0.0001 0.0000 0.0074 0.0205 -0.0285 -0.2288
|
||
3 H :s -0.0000 -0.0002 -0.0006 0.0631 0.0577 0.3841 2.0518
|
||
4 H :s 0.0000 -0.0002 -0.0001 0.0568 0.0962 -1.4503 -1.4513
|
||
5 H :pz 0.0000 0.0002 0.0002 0.0004 -0.0039 -0.0335 -0.0644
|
||
6 H :pz -0.0001 -0.0006 -0.0007 -0.0164 -0.0075 0.1419 0.2461
|
||
7 H :pz -0.0000 -0.0002 -0.0001 -0.0094 -0.0238 -0.0717 -0.1807
|
||
11 H :dxx 0.0000 -0.0000 0.0000 -0.0012 0.0007 -0.0293 -0.1286
|
||
12 H :dyy 0.0000 -0.0000 0.0000 -0.0012 0.0007 -0.0293 -0.1286
|
||
13 H :dzz -0.0000 -0.0001 -0.0001 -0.0036 -0.0030 -0.0327 -0.1309
|
||
14 H :fxxz 0.0000 0.0001 0.0001 0.0009 -0.0004 -0.0149 -0.0245
|
||
15 H :fyyz 0.0000 0.0001 0.0001 0.0009 -0.0004 -0.0149 -0.0245
|
||
16 H :fzzz 0.0000 0.0000 0.0001 0.0007 -0.0007 -0.0133 -0.0264
|
||
17 Cl :s -1.0002 0.0001 0.0000 -0.0001 0.0002 0.0002 -0.0051
|
||
18 Cl :s -0.0024 1.0034 -0.0015 0.0019 0.0080 0.0096 -0.0898
|
||
19 Cl :s -0.0064 0.0100 0.0081 -0.9560 0.2292 0.2527 -0.2166
|
||
20 Cl :s -0.0012 -0.0094 0.0008 -0.0200 -0.0255 -0.0888 1.6155
|
||
21 Cl :s 0.0035 0.0169 -0.0009 0.0371 0.0129 -0.4303 -1.1896
|
||
22 Cl :s 0.0015 -0.0008 -0.0021 0.0194 0.1485 1.7213 -3.1153
|
||
23 Cl :pz 0.0025 0.0052 -0.9881 -0.0031 -0.0145 0.1156 -0.1126
|
||
24 Cl :pz 0.0082 0.0281 0.0379 0.0325 0.7102 -0.0875 -0.1581
|
||
25 Cl :pz -0.0047 -0.0177 -0.0242 -0.0076 0.0002 -0.5485 0.5695
|
||
26 Cl :pz -0.0049 -0.0177 -0.0251 0.0160 0.0316 0.9078 -0.9912
|
||
27 Cl :pz -0.0018 -0.0064 -0.0080 -0.0074 -0.0398 -0.8794 0.4355
|
||
28 Cl :dxx 0.0006 -0.0030 -0.0012 0.0009 0.0087 0.0088 0.0247
|
||
29 Cl :dyy 0.0006 -0.0030 -0.0012 0.0009 0.0087 0.0088 0.0247
|
||
30 Cl :dzz 0.0006 -0.0001 0.0010 -0.0038 -0.0198 -0.0221 0.1001
|
||
31 Cl :dxx 0.0000 0.0035 0.0007 -0.0033 -0.0133 -0.0263 0.2325
|
||
32 Cl :dyy 0.0000 0.0035 0.0007 -0.0033 -0.0133 -0.0263 0.2325
|
||
33 Cl :dzz -0.0000 -0.0046 -0.0057 0.0002 0.0099 0.0079 0.1587
|
||
34 Cl :dxx 0.0001 -0.0012 -0.0002 -0.0045 -0.0067 -0.1539 0.5811
|
||
35 Cl :dyy 0.0001 -0.0012 -0.0002 -0.0045 -0.0067 -0.1539 0.5811
|
||
36 Cl :dzz 0.0001 -0.0009 -0.0000 -0.0062 -0.0350 -0.1336 0.7363
|
||
40 Cl :fxxz 0.0001 0.0006 0.0009 -0.0029 -0.0066 -0.1199 0.1349
|
||
41 Cl :fyyz 0.0001 0.0006 0.0009 -0.0029 -0.0066 -0.1199 0.1349
|
||
42 Cl :fzzz 0.0001 0.0004 0.0010 -0.0008 -0.0001 -0.1275 0.1254
|
||
44 Cl :g500 0.0000 -0.0014 -0.0003 0.0001 0.0029 0.0039 0.0197
|
||
45 Cl :g500 0.0001 -0.0006 0.0003 -0.0007 -0.0015 -0.0040 0.0276
|
||
47 Cl :g500 0.0001 -0.0006 0.0003 -0.0007 -0.0015 -0.0040 0.0276
|
||
48 Cl :g500 0.0000 0.0001 0.0005 -0.0011 -0.0039 -0.0054 0.0234
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 H :s -0.0428 -0.2181 -0.0000 -0.2938 -0.3590 -0.9772 -2.2201
|
||
2 H :s -0.0949 -0.0184 -0.0000 -0.1879 0.0371 0.0890 -1.4010
|
||
3 H :s 0.9200 0.1340 0.0000 1.9538 -1.1320 -2.1447 7.0233
|
||
4 H :s -0.9762 2.7682 0.0000 -0.5372 0.3303 -2.0362 0.1273
|
||
5 H :pz 0.0157 0.1706 0.0000 -0.4979 -0.0849 -0.5833 0.2608
|
||
6 H :pz -0.0428 -0.5735 -0.0000 1.8317 0.3316 2.1423 -0.9660
|
||
7 H :pz 0.1818 0.6858 0.0000 -1.0014 -1.0031 -3.5742 1.4849
|
||
8 H :dxx -0.0020 0.0043 0.0009 -0.0057 -0.0061 -0.0147 -0.0218
|
||
9 H :dyy -0.0020 0.0043 -0.0009 -0.0057 -0.0061 -0.0147 -0.0218
|
||
10 H :dzz -0.0041 0.0001 0.0000 -0.0085 0.0024 0.0073 -0.0342
|
||
11 H :dxx -0.0472 0.0012 -0.0062 -0.1019 -0.0049 -0.0032 -0.5369
|
||
12 H :dyy -0.0472 0.0012 0.0062 -0.1019 -0.0049 -0.0032 -0.5369
|
||
13 H :dzz -0.0446 0.0379 -0.0000 -0.0798 -0.0703 -0.2398 -0.4534
|
||
14 H :fxxz 0.0068 0.0678 0.0008 -0.1795 -0.0336 -0.2164 0.0962
|
||
15 H :fyyz 0.0068 0.0678 -0.0008 -0.1795 -0.0336 -0.2164 0.0962
|
||
16 H :fzzz 0.0031 0.0573 0.0000 -0.1894 -0.0336 -0.2227 0.0918
|
||
17 Cl :s 0.0116 -0.0068 0.0000 -0.0035 -0.0296 0.0112 -0.0039
|
||
18 Cl :s 0.1939 -0.1180 0.0000 -0.0660 -0.5656 0.2178 -0.0733
|
||
19 Cl :s 0.2478 -0.1173 0.0000 -0.1805 -2.1253 0.8854 -0.2186
|
||
20 Cl :s -3.9613 2.6443 -0.0000 1.4700 11.1133 -5.2236 1.5915
|
||
21 Cl :s 1.8005 0.2640 0.0000 -1.0801 -12.3909 4.4690 -2.2617
|
||
22 Cl :s 10.4460 -11.0284 0.0000 -2.7105 -14.0329 12.5173 -2.5599
|
||
23 Cl :pz -0.4165 -0.8662 -0.0000 -0.4940 0.3491 0.1025 -0.9221
|
||
24 Cl :pz -1.6734 -3.4767 -0.0000 -1.7351 0.8742 -0.0869 -2.9415
|
||
25 Cl :pz 2.1030 3.9431 -0.0000 2.3356 -2.5811 -1.5114 5.2486
|
||
26 Cl :pz -3.8001 -6.5339 0.0000 -4.1209 5.1880 2.7222 -9.1281
|
||
27 Cl :pz 1.2508 3.9489 0.0000 1.3878 -0.8102 -2.2644 2.2311
|
||
28 Cl :dxx -0.1161 0.0621 -0.0682 0.0857 0.2918 -0.1396 0.0706
|
||
29 Cl :dyy -0.1161 0.0621 0.0682 0.0857 0.2918 -0.1396 0.0706
|
||
30 Cl :dzz -0.1001 0.0919 0.0000 -0.0483 0.2697 -0.0337 -0.0202
|
||
31 Cl :dxx -0.5204 0.3781 -0.0530 0.1972 1.4881 -0.6969 0.1477
|
||
32 Cl :dyy -0.5204 0.3781 0.0530 0.1972 1.4881 -0.6969 0.1477
|
||
33 Cl :dzz -0.5551 0.3158 -0.0000 0.1698 1.5294 -0.8887 0.3398
|
||
34 Cl :dxx -1.7862 1.6107 -0.4864 0.8174 3.4483 -2.3788 0.4079
|
||
35 Cl :dyy -1.7862 1.6107 0.4864 0.8174 3.4483 -2.3788 0.4079
|
||
36 Cl :dzz -1.8785 1.2584 -0.0000 0.0118 4.1038 -0.5502 0.0562
|
||
37 Cl :fxxz 0.0169 0.0230 -0.0002 0.0115 -0.0316 -0.0323 0.0452
|
||
38 Cl :fyyz 0.0169 0.0230 0.0002 0.0115 -0.0316 -0.0323 0.0452
|
||
39 Cl :fzzz 0.0096 0.0081 -0.0000 0.0111 -0.0196 -0.0030 0.0283
|
||
40 Cl :fxxz 0.4958 0.8438 0.0046 0.5213 -0.7173 -0.4541 1.2453
|
||
41 Cl :fyyz 0.4958 0.8438 -0.0046 0.5213 -0.7173 -0.4541 1.2453
|
||
42 Cl :fzzz 0.5155 0.9068 0.0000 0.5508 -0.7945 -0.6600 1.4204
|
||
43 Cl :g500 -0.0317 0.0154 0.0084 0.0107 0.0838 -0.0331 0.0242
|
||
44 Cl :g500 -0.0634 0.0308 -0.0000 0.0214 0.1676 -0.0662 0.0484
|
||
45 Cl :g500 -0.0584 0.0473 0.0071 0.0306 0.1481 -0.0669 0.0063
|
||
46 Cl :g500 -0.0317 0.0154 -0.0084 0.0107 0.0838 -0.0331 0.0242
|
||
47 Cl :g500 -0.0584 0.0473 -0.0071 0.0306 0.1481 -0.0669 0.0063
|
||
48 Cl :g500 -0.0257 0.0293 0.0000 0.0118 0.0721 -0.0119 -0.0118
|
||
|
||
Orbital 15
|
||
1 H :s 0.2200
|
||
2 H :s 0.6245
|
||
3 H :s -2.9957
|
||
4 H :s 0.6228
|
||
5 H :pz -0.7569
|
||
6 H :pz 3.0513
|
||
7 H :pz -2.1065
|
||
11 H :dxx 0.1581
|
||
12 H :dyy 0.1581
|
||
13 H :dzz 0.1061
|
||
14 H :fxxz -0.2598
|
||
15 H :fyyz -0.2598
|
||
16 H :fzzz -0.3113
|
||
18 Cl :s -0.1500
|
||
19 Cl :s -0.5710
|
||
20 Cl :s 3.5349
|
||
21 Cl :s -2.9134
|
||
22 Cl :s -5.5803
|
||
23 Cl :pz -2.5632
|
||
24 Cl :pz -8.4223
|
||
25 Cl :pz 12.6914
|
||
26 Cl :pz -22.4603
|
||
27 Cl :pz 3.9859
|
||
28 Cl :dxx -0.1049
|
||
29 Cl :dyy -0.1049
|
||
30 Cl :dzz 0.4846
|
||
31 Cl :dxx 0.8003
|
||
32 Cl :dyy 0.8003
|
||
33 Cl :dzz -0.2513
|
||
34 Cl :dxx 1.4897
|
||
35 Cl :dyy 1.4897
|
||
36 Cl :dzz 1.3112
|
||
37 Cl :fxxz 0.0755
|
||
38 Cl :fyyz 0.0755
|
||
39 Cl :fzzz 0.0542
|
||
40 Cl :fxxz 2.8397
|
||
41 Cl :fyyz 2.8397
|
||
42 Cl :fzzz 2.9709
|
||
43 Cl :g500 -0.0349
|
||
44 Cl :g500 -0.0697
|
||
45 Cl :g500 0.1258
|
||
46 Cl :g500 -0.0349
|
||
47 Cl :g500 0.1258
|
||
48 Cl :g500 0.1565
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :px 0.0000 -0.0045 0.0307 -0.4441 -0.6713 -0.1187 0.6039
|
||
2 H :px -0.0001 0.0067 -0.1073 1.5958 2.4627 0.4589 -2.2908
|
||
3 H :px -0.0001 -0.0209 0.0644 -0.9316 -1.7026 -0.1876 0.3150
|
||
4 H :dxz 0.0000 -0.0004 -0.0005 -0.0021 0.0040 0.0006 0.0151
|
||
5 H :dxz -0.0000 -0.0034 -0.0079 0.0066 -0.0240 0.0241 -0.1331
|
||
6 H :fxxx 0.0000 -0.0012 0.0112 -0.1658 -0.2499 -0.0450 0.2306
|
||
7 H :fxyy 0.0000 -0.0012 0.0112 -0.1658 -0.2499 -0.0450 0.2306
|
||
8 H :fxzz 0.0000 -0.0016 0.0120 -0.1673 -0.2550 -0.0489 0.2378
|
||
9 Cl :px -1.0012 0.0072 -1.2382 -0.1035 -0.0473 3.2934 0.2428
|
||
10 Cl :px -0.0003 -0.9503 -4.7574 -0.3377 -0.1187 10.5684 0.8329
|
||
11 Cl :px 0.0036 -0.0266 5.3718 0.4391 0.2996 -15.8997 -1.0190
|
||
12 Cl :px 0.0024 0.0247 -8.4949 -0.6561 -0.6045 26.2214 1.4392
|
||
13 Cl :px 0.0004 -0.0347 3.2721 0.5054 0.5796 -4.8435 -0.3675
|
||
14 Cl :dxz 0.0029 0.0035 -0.0023 0.1215 -0.1175 -0.0200 0.7370
|
||
15 Cl :dxz -0.0082 -0.0023 -0.0098 0.0007 -0.0694 0.0307 -1.3006
|
||
16 Cl :dxz 0.0001 0.0080 -0.0374 0.5219 -1.0552 -0.0226 -0.9417
|
||
17 Cl :fxxx -0.0003 0.0008 0.0168 0.0029 0.0046 -0.0662 -0.0060
|
||
18 Cl :fxyy -0.0003 0.0008 0.0168 0.0029 0.0046 -0.0662 -0.0060
|
||
19 Cl :fxzz -0.0006 -0.0006 0.0151 -0.0070 -0.0081 -0.0669 0.0138
|
||
20 Cl :fxxx -0.0002 -0.0031 1.1463 0.0858 0.0752 -3.6039 -0.1447
|
||
21 Cl :fxyy -0.0002 -0.0031 1.1463 0.0858 0.0752 -3.6039 -0.1447
|
||
22 Cl :fxzz -0.0001 -0.0078 1.1491 0.1013 0.0998 -3.6140 -0.4438
|
||
23 Cl :g500 0.0008 0.0004 0.0021 -0.0011 0.0139 -0.0064 0.2469
|
||
24 Cl :g500 0.0008 0.0004 0.0021 -0.0011 0.0139 -0.0064 0.2469
|
||
25 Cl :g500 0.0008 0.0006 0.0012 0.0042 0.0109 -0.0045 0.2404
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 H :px -0.0000 0.7015 -2.1354 -0.1442 0.1704
|
||
2 H :px 0.0000 -2.7016 8.1325 0.5420 -0.6353
|
||
3 H :px -0.0000 1.2505 -1.5709 -0.1932 1.1018
|
||
4 H :dxz -0.0000 0.0079 0.0160 0.0087 -0.1451
|
||
5 H :dxz 0.0000 -0.0216 -0.1254 -0.0504 1.4447
|
||
6 H :fxxx -0.0009 0.2606 -0.8118 -0.0555 0.0653
|
||
7 H :fxyy 0.0028 0.2606 -0.8118 -0.0555 0.0653
|
||
8 H :fxzz -0.0000 0.2879 -0.7982 -0.0503 0.0593
|
||
9 Cl :px 0.0000 -0.0144 -0.3026 1.0025 -0.3059
|
||
10 Cl :px 0.0000 0.0064 -1.0521 4.6559 -0.9704
|
||
11 Cl :px -0.0000 -0.1521 1.6261 -11.4002 0.5162
|
||
12 Cl :px -0.0000 0.6394 -2.9275 30.8075 0.6673
|
||
13 Cl :px -0.0000 -0.3315 0.6801 -2.7033 0.0944
|
||
14 Cl :dxz -0.0000 -0.5571 0.1364 0.0224 0.1676
|
||
15 Cl :dxz 0.0000 0.9262 -0.1691 -0.0522 -0.2247
|
||
16 Cl :dxz -0.0000 1.0004 -0.1349 -0.0870 0.8972
|
||
17 Cl :fxxx 0.0216 -0.0162 0.0027 -0.1837 -0.0261
|
||
18 Cl :fxyy -0.0649 -0.0162 0.0027 -0.1837 -0.0261
|
||
19 Cl :fxzz 0.0000 0.0415 0.0433 -0.1810 0.0557
|
||
20 Cl :fxxx -0.2167 0.0544 0.4888 -4.2050 0.0231
|
||
21 Cl :fxyy 0.6501 0.0544 0.4888 -4.2050 0.0231
|
||
22 Cl :fxzz -0.0000 -0.6597 0.0675 -4.1602 -0.7279
|
||
23 Cl :g500 0.0007 -0.1775 0.0353 0.0088 0.0389
|
||
24 Cl :g500 -0.0020 -0.1775 0.0353 0.0088 0.0389
|
||
25 Cl :g500 -0.0000 -0.1786 0.0200 0.0092 -0.0130
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :py 0.0000 -0.0045 0.0307 -0.4441 -0.6713 -0.1187 0.6039
|
||
2 H :py -0.0001 0.0067 -0.1073 1.5958 2.4627 0.4589 -2.2908
|
||
3 H :py -0.0001 -0.0209 0.0644 -0.9316 -1.7026 -0.1876 0.3150
|
||
4 H :dyz 0.0000 -0.0004 -0.0005 -0.0021 0.0040 0.0006 0.0151
|
||
5 H :dyz -0.0000 -0.0034 -0.0079 0.0066 -0.0240 0.0241 -0.1331
|
||
6 H :fxxy 0.0000 -0.0012 0.0112 -0.1658 -0.2499 -0.0450 0.2306
|
||
7 H :fyyy 0.0000 -0.0012 0.0112 -0.1658 -0.2499 -0.0450 0.2306
|
||
8 H :fyzz 0.0000 -0.0016 0.0120 -0.1673 -0.2550 -0.0489 0.2378
|
||
9 Cl :py -1.0012 0.0072 -1.2382 -0.1035 -0.0473 3.2934 0.2428
|
||
10 Cl :py -0.0003 -0.9503 -4.7574 -0.3377 -0.1187 10.5684 0.8329
|
||
11 Cl :py 0.0036 -0.0266 5.3718 0.4391 0.2996 -15.8997 -1.0190
|
||
12 Cl :py 0.0024 0.0247 -8.4949 -0.6561 -0.6045 26.2214 1.4392
|
||
13 Cl :py 0.0004 -0.0347 3.2721 0.5054 0.5796 -4.8435 -0.3675
|
||
14 Cl :dyz 0.0029 0.0035 -0.0023 0.1215 -0.1175 -0.0200 0.7370
|
||
15 Cl :dyz -0.0082 -0.0023 -0.0098 0.0007 -0.0694 0.0307 -1.3006
|
||
16 Cl :dyz 0.0001 0.0080 -0.0374 0.5219 -1.0552 -0.0226 -0.9417
|
||
17 Cl :fxxy -0.0003 0.0008 0.0168 0.0029 0.0046 -0.0662 -0.0060
|
||
18 Cl :fyyy -0.0003 0.0008 0.0168 0.0029 0.0046 -0.0662 -0.0060
|
||
19 Cl :fyzz -0.0006 -0.0006 0.0151 -0.0070 -0.0081 -0.0669 0.0138
|
||
20 Cl :fxxy -0.0002 -0.0031 1.1463 0.0858 0.0752 -3.6039 -0.1447
|
||
21 Cl :fyyy -0.0002 -0.0031 1.1463 0.0858 0.0752 -3.6039 -0.1447
|
||
22 Cl :fyzz -0.0001 -0.0078 1.1491 0.1013 0.0998 -3.6140 -0.4438
|
||
23 Cl :g500 0.0008 0.0004 0.0021 -0.0011 0.0139 -0.0064 0.2469
|
||
24 Cl :g500 0.0008 0.0004 0.0021 -0.0011 0.0139 -0.0064 0.2469
|
||
25 Cl :g500 0.0008 0.0006 0.0012 0.0042 0.0109 -0.0045 0.2404
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 H :py -0.0000 0.7015 -2.1354 -0.1442 0.1704
|
||
2 H :py -0.0000 -2.7016 8.1325 0.5420 -0.6353
|
||
3 H :py -0.0000 1.2505 -1.5709 -0.1932 1.1018
|
||
4 H :dyz 0.0000 0.0079 0.0160 0.0087 -0.1451
|
||
5 H :dyz 0.0000 -0.0216 -0.1254 -0.0504 1.4447
|
||
6 H :fxxy 0.0028 0.2606 -0.8118 -0.0555 0.0653
|
||
7 H :fyyy -0.0009 0.2606 -0.8118 -0.0555 0.0653
|
||
8 H :fyzz 0.0000 0.2879 -0.7982 -0.0503 0.0593
|
||
9 Cl :py 0.0000 -0.0144 -0.3026 1.0025 -0.3059
|
||
10 Cl :py 0.0000 0.0064 -1.0521 4.6559 -0.9704
|
||
11 Cl :py -0.0000 -0.1521 1.6261 -11.4002 0.5162
|
||
12 Cl :py -0.0000 0.6394 -2.9275 30.8075 0.6673
|
||
13 Cl :py -0.0000 -0.3315 0.6801 -2.7033 0.0944
|
||
14 Cl :dyz -0.0000 -0.5571 0.1364 0.0224 0.1676
|
||
15 Cl :dyz 0.0000 0.9262 -0.1691 -0.0522 -0.2247
|
||
16 Cl :dyz -0.0000 1.0004 -0.1349 -0.0870 0.8972
|
||
17 Cl :fxxy -0.0649 -0.0162 0.0027 -0.1837 -0.0261
|
||
18 Cl :fyyy 0.0216 -0.0162 0.0027 -0.1837 -0.0261
|
||
19 Cl :fyzz 0.0000 0.0415 0.0433 -0.1810 0.0557
|
||
20 Cl :fxxy 0.6501 0.0544 0.4888 -4.2050 0.0231
|
||
21 Cl :fyyy -0.2167 0.0544 0.4888 -4.2050 0.0231
|
||
22 Cl :fyzz 0.0000 -0.6597 0.0675 -4.1602 -0.7279
|
||
23 Cl :g500 -0.0020 -0.1775 0.0353 0.0088 0.0389
|
||
24 Cl :g500 0.0007 -0.1775 0.0353 0.0088 0.0389
|
||
25 Cl :g500 -0.0000 -0.1786 0.0200 0.0092 -0.0130
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :dxy -0.0019 -0.0115 0.0364 -0.1374 -0.0000 0.0200 -0.0024
|
||
2 H :dxy 0.0125 0.0706 -0.2487 1.0785 0.0000 -0.2103 0.0826
|
||
3 H :fxyz -0.0015 -0.0075 0.0027 -0.0087 0.0000 0.1506 -0.0208
|
||
4 Cl :dxy 0.1365 -0.9101 -0.1639 0.0563 0.0000 -0.1348 -0.3577
|
||
5 Cl :dxy 0.1061 1.5859 0.3020 -0.1107 -0.0000 -0.7498 -2.3564
|
||
6 Cl :dxy 0.9728 0.9908 0.2361 -0.2415 0.0000 -0.1545 -0.5999
|
||
7 Cl :fxyz 0.0005 0.0192 -0.0941 -0.0238 0.0000 -0.1837 0.1012
|
||
8 Cl :fxyz -0.0093 -0.1553 0.9563 0.4998 -0.0000 0.0626 -0.0335
|
||
9 Cl :g500 -0.0168 -0.2941 -0.0555 0.0156 -0.2887 0.0300 0.4426
|
||
10 Cl :g500 -0.0168 -0.2941 -0.0555 0.0156 0.2887 0.0300 0.4426
|
||
11 Cl :g500 -0.0142 -0.2958 -0.0603 0.0687 0.0000 0.7245 0.2061
|
||
|
||
Orbital 8 9 10
|
||
1 H :dxy 0.0031 0.0637 -1.2370
|
||
2 H :dxy -0.1604 0.0973 0.6662
|
||
3 H :fxyz 0.0261 1.0130 0.0902
|
||
4 Cl :dxy 0.0160 0.1065 -0.0840
|
||
5 Cl :dxy 0.0664 -0.2041 0.2916
|
||
6 Cl :dxy 0.0504 -0.0304 -0.0901
|
||
7 Cl :fxyz 1.2555 -0.0638 -0.0540
|
||
8 Cl :fxyz -0.7331 0.2038 0.1347
|
||
9 Cl :g500 -0.0325 0.0468 -0.0172
|
||
10 Cl :g500 -0.0325 0.0468 -0.0172
|
||
11 Cl :g500 0.0977 -0.1970 -0.0811
|
||
|
||
Total CPU time used in SIRIUS : 1.51 seconds
|
||
Total wall time used in SIRIUS : 0.40 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:22:17 2020
|
||
Host name : nazare086.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -460.4388385342829224
|
||
Iter. 1: Coupled cluster CC2 energy : -460.4387963781183544
|
||
Iter. 2: Coupled cluster CC2 energy : -460.4402886994386677
|
||
Iter. 3: Coupled cluster CC2 energy : -460.4404347901179904
|
||
Iter. 4: Coupled cluster CC2 energy : -460.4403901272409030
|
||
Iter. 5: Coupled cluster CC2 energy : -460.4403913458541524
|
||
Iter. 6: Coupled cluster CC2 energy : -460.4403930979906931
|
||
Iter. 7: Coupled cluster CC2 energy : -460.4403926464160577
|
||
Iter. 8: Coupled cluster CC2 energy : -460.4403925845116419
|
||
Iter. 9: Coupled cluster CC2 energy : -460.4403926102638138
|
||
Iter. 10: Coupled cluster CC2 energy : -460.4403926117427091
|
||
|
||
CC2 energy converged to within 0.10D-07 is -460.440392611743
|
||
Final 2-norm of the CC vector function: 1.90133232D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0810643664
|
||
|
||
Total MP2 energy: -460.4388385343
|
||
|
||
Total CC2 energy: -460.4403926117
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
Start vector guessed from diagonal
|
||
... selected element no.239
|
||
Start vector guessed from diagonal
|
||
... selected element no.285
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3877153852 10.5502723105
|
||
2 0.5026439511 13.6776376742
|
||
3 0.5377201161 14.6321086775
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.052677226554010
|
||
@@ 1 2 -459.937748660640807
|
||
@@ 1 3 -459.902672495611114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9070 %
|
||
|
||
Double Excitation Contribution : 3.0930 %
|
||
|
||
||T1||/||T2|| : 5.5974
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.934050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.051298 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.039852 |
|
||
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | 0.038982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9371
|
||
|
||
Printed all single excitations greater than 0.196883
|
||
|
||
Printed all double excitations greater than 0.035174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6776 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0547 %
|
||
|
||
Double Excitation Contribution : 2.9453 %
|
||
|
||
||T1||/||T2|| : 5.7404
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.677967 |
|
||
| 3 3 | 1 2 | 285 | | -0.677967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.037330 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.037330 |
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047041 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.047041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
Printed all single excitations greater than 0.197033
|
||
|
||
Printed all double excitations greater than 0.034324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3578 %
|
||
|
||
Double Excitation Contribution : 3.6422 %
|
||
|
||
||T1||/||T2|| : 5.1435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | -0.197617 |
|
||
| 1 1 | 2 5 | 174 | | -0.635862 |
|
||
| 1 1 | 3 5 | 175 | | 0.350481 |
|
||
| 2 2 | 1 2 | 239 | | 0.383841 |
|
||
| 2 2 | 2 2 | 240 | | -0.213699 |
|
||
| 3 3 | 1 2 | 285 | | 0.383841 |
|
||
| 3 3 | 2 2 | 286 | | -0.213699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.044318 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.044318 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.043027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.196324
|
||
|
||
Printed all double excitations greater than 0.038169
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
Start vector guessed from diagonal
|
||
... selected element no.239
|
||
Start vector guessed from diagonal
|
||
... selected element no.285
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2557557237 6.9594672606
|
||
2 0.4691063090 12.7650320099
|
||
3 0.4888014144 13.3009630892
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.184636888074522
|
||
@@ 1 2 -459.971286302728004
|
||
@@ 1 3 -459.951591197356379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4461 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1525 % / 0.4014 %
|
||
|
||
||T1||/||T2|| : 13.3995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.909909 |
|
||
| 1 1 | 2 5 | 174 | | -0.322771 |
|
||
| 1 1 | 4 5 | 176 | | 0.221849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.017033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.199445
|
||
|
||
|
||
Printed all double excitations greater than 0.014885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1790 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3161 % / 0.5049 %
|
||
|
||
||T1||/||T2|| : 10.9912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.658152 |
|
||
| 2 2 | 2 2 | 240 | | -0.211058 |
|
||
| 3 3 | 1 2 | 285 | | 0.658152 |
|
||
| 3 3 | 2 2 | 286 | | -0.211058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.019122 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.019122 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028525 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.199177
|
||
|
||
|
||
Printed all double excitations greater than 0.018122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0272 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2703 % / 0.7025 %
|
||
|
||
||T1||/||T2|| : 10.0893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.668173 |
|
||
| 2 2 | 2 2 | 240 | | 0.204639 |
|
||
| 3 3 | 1 2 | 285 | | 0.668173 |
|
||
| 3 3 | 2 2 | 286 | | -0.204639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.034944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.199025
|
||
|
||
|
||
Printed all double excitations greater than 0.019726
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.159
|
||
Start vector guessed from diagonal
|
||
... selected element no.160
|
||
Start vector guessed from diagonal
|
||
... selected element no.161
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2212530787 6.0206025326
|
||
2 0.4261362654 11.5957576447
|
||
3 0.4683158517 12.7435225709
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.219139533025213
|
||
@@ 2 2 -460.014256346302602
|
||
@@ 2 3 -459.972076760090829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8160 %
|
||
|
||
Double Excitation Contribution : 4.1840 %
|
||
|
||
||T1||/||T2|| : 4.7854
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.937747 |
|
||
| 1 2 | 2 2 | 160 | | -0.214352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.094917 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.046373 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.046260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.195771
|
||
|
||
Printed all double excitations greater than 0.040910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9196 %
|
||
|
||
Double Excitation Contribution : 4.0804 %
|
||
|
||
||T1||/||T2|| : 4.8484
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.906017 |
|
||
| 1 2 | 3 2 | 161 | | -0.280358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.049879 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.074396 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.072740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
Printed all single excitations greater than 0.195877
|
||
|
||
Printed all double excitations greater than 0.040400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2987 %
|
||
|
||
Double Excitation Contribution : 3.7013 %
|
||
|
||
||T1||/||T2|| : 5.1007
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.260355 |
|
||
| 1 2 | 3 2 | 161 | | 0.935669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.039318 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.039240 |
|
||
| 2 2 1 2 | 12 7 1 1 | 12 222 | 49295 | -0.038919 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.071435 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.054437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.196264
|
||
|
||
Printed all double excitations greater than 0.038478
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.159
|
||
Start vector guessed from diagonal
|
||
... selected element no.160
|
||
Start vector guessed from diagonal
|
||
... selected element no.161
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2008296964 5.4648540300
|
||
2 0.4089327290 11.1276256050
|
||
3 0.4594272864 12.5016524058
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.239562915326246
|
||
@@ 2 2 -460.031459882736385
|
||
@@ 2 3 -459.980965325377269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9270 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2265 % / 0.8465 %
|
||
|
||
||T1||/||T2|| : 9.6019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.940110 |
|
||
| 1 2 | 2 2 | 160 | | -0.248901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.039494 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.021344 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.025044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
|
||
Printed all single excitations greater than 0.198924
|
||
|
||
|
||
Printed all double excitations greater than 0.020717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8358 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3438 % / 0.8204 %
|
||
|
||
||T1||/||T2|| : 9.2137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.206264 |
|
||
| 1 2 | 2 2 | 160 | | 0.884718 |
|
||
| 1 2 | 3 2 | 161 | | -0.349321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.023652 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.032032 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.034189 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.023234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.198832
|
||
|
||
|
||
Printed all double excitations greater than 0.021580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7726 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3646 % / 0.8628 %
|
||
|
||
||T1||/||T2|| : 8.9706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.317401 |
|
||
| 1 2 | 3 2 | 161 | | 0.923067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.030217 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.025411 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.026604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.198769
|
||
|
||
|
||
Printed all double excitations greater than 0.022158
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.181
|
||
Start vector guessed from diagonal
|
||
... selected element no.182
|
||
Start vector guessed from diagonal
|
||
... selected element no.183
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2212530787 6.0206025326
|
||
2 0.4261362654 11.5957576447
|
||
3 0.4683158517 12.7435225709
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.219139533025270
|
||
@@ 3 2 -460.014256346302602
|
||
@@ 3 3 -459.972076760090886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8160 %
|
||
|
||
Double Excitation Contribution : 4.1840 %
|
||
|
||
||T1||/||T2|| : 4.7854
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.937747 |
|
||
| 1 3 | 2 2 | 182 | | -0.214352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.046260 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.094917 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.046373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.195771
|
||
|
||
Printed all double excitations greater than 0.040910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9196 %
|
||
|
||
Double Excitation Contribution : 4.0804 %
|
||
|
||
||T1||/||T2|| : 4.8484
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.906017 |
|
||
| 1 3 | 3 2 | 183 | | -0.280358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.049879 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.072740 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.074396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
Printed all single excitations greater than 0.195877
|
||
|
||
Printed all double excitations greater than 0.040400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2987 %
|
||
|
||
Double Excitation Contribution : 3.7013 %
|
||
|
||
||T1||/||T2|| : 5.1007
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.260355 |
|
||
| 1 3 | 3 2 | 183 | | 0.935669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.039240 |
|
||
| 3 2 1 2 | 7 14 4 2 | 76 252 | 56049 | -0.038919 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.039318 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.054437 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.071435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.196264
|
||
|
||
Printed all double excitations greater than 0.038478
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.181
|
||
Start vector guessed from diagonal
|
||
... selected element no.182
|
||
Start vector guessed from diagonal
|
||
... selected element no.183
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2008296964 5.4648540300
|
||
2 0.4089327290 11.1276256050
|
||
3 0.4594272864 12.5016524058
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.239562915326303
|
||
@@ 3 2 -460.031459882736442
|
||
@@ 3 3 -459.980965325377326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9270 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2265 % / 0.8465 %
|
||
|
||
||T1||/||T2|| : 9.6019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.940110 |
|
||
| 1 3 | 2 2 | 182 | | -0.248901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.025044 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.039494 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.021344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
|
||
Printed all single excitations greater than 0.198924
|
||
|
||
|
||
Printed all double excitations greater than 0.020717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8358 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3438 % / 0.8204 %
|
||
|
||
||T1||/||T2|| : 9.2137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.206264 |
|
||
| 1 3 | 2 2 | 182 | | 0.884718 |
|
||
| 1 3 | 3 2 | 183 | | -0.349321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.023652 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.023234 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.032032 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.034189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.198832
|
||
|
||
|
||
Printed all double excitations greater than 0.021580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7726 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3646 % / 0.8628 %
|
||
|
||
||T1||/||T2|| : 8.9706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.317401 |
|
||
| 1 3 | 3 2 | 183 | | 0.923067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.025411 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.026604 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.030217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.198769
|
||
|
||
|
||
Printed all double excitations greater than 0.022158
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no. 79
|
||
Start vector guessed from diagonal
|
||
... selected element no.126
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5026438169 13.6776340217
|
||
2 0.5050651948 13.7435230666
|
||
3 0.5492781848 14.9466197257
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.937748794870458
|
||
@@ 4 2 -459.935327416950997
|
||
@@ 4 3 -459.891114426907848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6776 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5614 %
|
||
|
||
Double Excitation Contribution : 3.4386 %
|
||
|
||
||T1||/||T2|| : 5.2992
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.676244 |
|
||
| 3 2 | 1 2 | 79 | | 0.676239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.037228 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050186 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.043655 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.037229 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.043655 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.196531
|
||
|
||
Printed all double excitations greater than 0.037087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7058 %
|
||
|
||
Double Excitation Contribution : 3.2942 %
|
||
|
||
||T1||/||T2|| : 5.4182
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.668949 |
|
||
| 3 2 | 1 2 | 79 | | 0.668952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.037269 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.041022 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.041021 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.037269 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.041021 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.041021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9511
|
||
|
||
Printed all single excitations greater than 0.196678
|
||
|
||
Printed all double excitations greater than 0.036300
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8988 %
|
||
|
||
Double Excitation Contribution : 3.1012 %
|
||
|
||
||T1||/||T2|| : 5.5898
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.663477 |
|
||
| 3 2 | 2 2 | 80 | | -0.663494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.008709 |
|
||
| 3 2 1 1 | 2 1 5 4 | 94 70 | 15481 | -0.007700 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.008709 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010143 |
|
||
| 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | 0.007445 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.008340 |
|
||
| 3 2 1 1 | 1 2 4 5 | 70 94 | 20809 | 0.007699 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010143 |
|
||
| 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | -0.007445 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.008340 |
|
||
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | 0.009640 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.010181 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.027859 |
|
||
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.011931 |
|
||
| 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | -0.011720 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.027858 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.011720 |
|
||
| 1 2 3 1 | 34 2 1 5 | 171 94 | 20910 | 0.014171 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.014171 |
|
||
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | 0.009097 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.027858 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.011720 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.014171 |
|
||
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | -0.009640 |
|
||
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | -0.009097 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.010180 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.027858 |
|
||
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.011930 |
|
||
| 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | -0.011720 |
|
||
| 3 1 1 2 | 2 35 5 2 | 94 193 | 42910 | 0.014171 |
|
||
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.015943 |
|
||
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.009028 |
|
||
| 1 1 3 2 | 33 12 1 1 | 170 127 | 28268 | 0.007343 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007133 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007133 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.015943 |
|
||
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.015943 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.015943 |
|
||
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.009028 |
|
||
| 1 1 3 2 | 33 27 1 2 | 170 185 | 41202 | 0.007342 |
|
||
| 1 1 3 2 | 34 27 1 2 | 171 185 | 41203 | -0.007133 |
|
||
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.009028 |
|
||
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.009027 |
|
||
| 1 1 3 2 | 26 34 1 2 | 163 192 | 42756 | 0.007342 |
|
||
| 1 1 3 2 | 33 34 2 2 | 213 192 | 42806 | -0.007342 |
|
||
| 1 1 3 2 | 26 35 1 2 | 163 193 | 42979 | 0.007133 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.007998 |
|
||
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.008768 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.031962 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.016336 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.009799 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.017409 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.008623 |
|
||
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.009557 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | 0.007998 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.023730 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.012423 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.009535 |
|
||
| 4 1 1 1 | 2 41 1 4 | 2 170 | 74574 | -0.008144 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.010511 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.007937 |
|
||
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | 0.009279 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.011366 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.008440 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.014591 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.007285 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.012926 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.031096 |
|
||
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.009254 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.015364 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.011366 |
|
||
| 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | 0.008090 |
|
||
| 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | -0.008312 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.014591 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.007285 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.007998 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.012926 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.007105 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.012187 |
|
||
| 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | -0.010003 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.014591 |
|
||
| 2 1 3 1 | 10 37 2 4 | 134 166 | 74118 | -0.008268 |
|
||
| 2 1 3 1 | 14 37 2 4 | 138 166 | 74122 | -0.007285 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.021944 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.009254 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.013117 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.011366 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.011366 |
|
||
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.008768 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.012926 |
|
||
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.007105 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.012926 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 263 | 88244 | -0.007285 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.031960 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.016335 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.009799 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.017409 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.008622 |
|
||
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.009557 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.007998 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.015364 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.011366 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.023730 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.012422 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.009534 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.011366 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.011366 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.008440 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.021944 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.009254 |
|
||
| 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | -0.008090 |
|
||
| 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | 0.008311 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.012186 |
|
||
| 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | 0.010003 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.014591 |
|
||
| 2 3 3 3 | 20 1 2 1 | 144 262 | 88240 | 0.008268 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.013116 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.011366 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.031096 |
|
||
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.009254 |
|
||
| 2 3 3 3 | 12 4 1 1 | 113 265 | 88650 | 0.008144 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.010511 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.007937 |
|
||
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | -0.009279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
Printed all single excitations greater than 0.196874
|
||
|
||
Printed all double excitations greater than 0.007044
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no. 79
|
||
Start vector guessed from diagonal
|
||
... selected element no.126
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4888005091 13.3009384546
|
||
2 0.5064714469 13.7817891328
|
||
3 0.5275885732 14.3564153701
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.951592102661664
|
||
@@ 4 2 -459.933921164849039
|
||
@@ 4 3 -459.912804038543698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0272 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2703 % / 0.7025 %
|
||
|
||
||T1||/||T2|| : 10.0892
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.668168 |
|
||
| 2 3 | 2 2 | 126 | | -0.204650 |
|
||
| 3 2 | 1 2 | 79 | | 0.668171 |
|
||
| 3 2 | 2 2 | 80 | | -0.204656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.008492 |
|
||
| 3 2 1 1 | 3 1 5 4 | 95 70 | (-) 15482 | 0.004258 |
|
||
| 3 2 1 1 | 5 1 5 4 | 97 70 | (-) 15484 | -0.004412 |
|
||
| 3 2 1 1 | 2 1 4 5 | 71 93 | (+) 20587 | -0.004974 |
|
||
| 3 2 1 1 | 1 2 4 5 | 70 94 | (+) 20809 | 0.004974 |
|
||
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.008492 |
|
||
| 3 2 1 1 | 1 3 4 5 | 70 95 | (-) 21032 | -0.004258 |
|
||
| 3 2 1 1 | 1 5 4 5 | 70 97 | (-) 21478 | 0.004412 |
|
||
| 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | 0.004161 |
|
||
| 1 2 3 1 | 23 1 1 4 | 160 70 | (-) 15547 | -0.004706 |
|
||
| 1 2 3 1 | 26 1 1 4 | 163 70 | (-) 15550 | -0.010827 |
|
||
| 1 2 3 1 | 27 1 1 4 | 164 70 | (-) 15551 | 0.005552 |
|
||
| 1 2 3 1 | 32 1 1 4 | 169 70 | (-) 15556 | -0.004441 |
|
||
| 1 2 3 1 | 33 1 2 4 | 213 70 | (+) 15600 | -0.007669 |
|
||
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.012663 |
|
||
| 1 2 3 1 | 34 1 2 4 | 214 70 | (-) 15601 | -0.006726 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.004073 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | (-) 20899 | 0.004185 |
|
||
| 1 2 3 1 | 24 2 1 5 | 161 94 | (-) 20900 | -0.004926 |
|
||
| 3 1 1 2 | 1 12 4 1 | 70 127 | (+) 28168 | -0.007670 |
|
||
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.012663 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.004073 |
|
||
| 3 1 1 2 | 1 13 4 1 | 70 128 | (-) 28391 | 0.006726 |
|
||
| 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | -0.004161 |
|
||
| 3 1 1 2 | 1 24 4 2 | 70 182 | (-) 40433 | 0.004706 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | (-) 40457 | -0.004184 |
|
||
| 3 1 1 2 | 2 25 5 2 | 94 183 | (-) 40680 | 0.004926 |
|
||
| 3 1 1 2 | 1 27 4 2 | 70 185 | (-) 41102 | -0.010827 |
|
||
| 3 1 1 2 | 1 28 4 2 | 70 186 | (-) 41325 | -0.005552 |
|
||
| 3 1 1 2 | 1 33 4 2 | 70 191 | (-) 42440 | -0.004441 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | (-) 28259 | 0.004683 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.005931 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.007761 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | (-) 40799 | -0.004682 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.004119 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005117 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.007165 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.005932 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.009207 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.007761 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | (+) 41194 | -0.004991 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.004119 |
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (+) 73848 | -0.014924 |
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.018224 |
|
||
| 4 1 1 1 | 1 36 2 4 | 12 165 | (+) 73849 | 0.004871 |
|
||
| 4 1 1 1 | 1 36 2 4 | 12 165 | (-) 73849 | -0.004051 |
|
||
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.008583 |
|
||
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.009125 |
|
||
| 4 1 1 1 | 3 36 2 4 | 14 165 | (+) 73851 | -0.008310 |
|
||
| 4 1 1 1 | 3 36 2 4 | 14 165 | (-) 73851 | 0.010669 |
|
||
| 4 1 1 1 | 6 36 2 4 | 17 165 | (+) 73854 | -0.004511 |
|
||
| 4 1 1 1 | 6 36 2 4 | 17 165 | (-) 73854 | 0.004868 |
|
||
| 4 1 1 1 | 7 36 2 4 | 18 165 | (-) 73855 | 0.003963 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.005029 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.010003 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.008887 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.004960 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.004001 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.004201 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.005696 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.007318 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.004713 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.004007 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.019064 |
|
||
| 3 1 2 1 | 2 36 2 4 | 80 165 | (-) 73917 | -0.009409 |
|
||
| 3 1 2 1 | 4 36 2 4 | 82 165 | (-) 73919 | -0.004364 |
|
||
| 2 1 3 1 | 14 35 1 4 | 115 164 | (+) 73805 | -0.004195 |
|
||
| 2 1 3 1 | 14 35 1 4 | 115 164 | (-) 73805 | 0.008355 |
|
||
| 2 1 3 1 | 15 35 1 4 | 116 164 | (+) 73806 | -0.004357 |
|
||
| 2 1 3 1 | 16 35 1 4 | 117 164 | (+) 73807 | 0.005720 |
|
||
| 2 1 3 1 | 16 35 1 4 | 117 164 | (-) 73807 | -0.005882 |
|
||
| 2 1 3 1 | 17 35 1 4 | 118 164 | (+) 73808 | -0.004655 |
|
||
| 2 1 3 1 | 17 35 1 4 | 118 164 | (-) 73808 | 0.005080 |
|
||
| 2 1 3 1 | 18 35 1 4 | 119 164 | (+) 73809 | -0.005951 |
|
||
| 2 1 3 1 | 18 35 1 4 | 119 164 | (-) 73809 | -0.006923 |
|
||
| 2 1 3 1 | 20 35 1 4 | 121 164 | (+) 73811 | 0.005408 |
|
||
| 2 1 3 1 | 20 35 1 4 | 121 164 | (-) 73811 | -0.004680 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.015881 |
|
||
| 2 1 3 1 | 2 36 2 4 | 126 165 | (+) 73963 | 0.010619 |
|
||
| 2 1 3 1 | 2 36 2 4 | 126 165 | (-) 73963 | -0.008678 |
|
||
| 2 1 3 1 | 4 36 2 4 | 128 165 | (-) 73965 | 0.005095 |
|
||
| 2 1 3 1 | 7 36 2 4 | 131 165 | (+) 73968 | -0.004556 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (+) 87970 | -0.014925 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.018226 |
|
||
| 4 2 1 2 | 11 23 2 2 | 22 261 | (+) 87971 | 0.004871 |
|
||
| 4 2 1 2 | 11 23 2 2 | 22 261 | (-) 87971 | -0.004051 |
|
||
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.008583 |
|
||
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.009124 |
|
||
| 4 2 1 2 | 2 23 3 2 | 24 261 | (+) 87973 | -0.008310 |
|
||
| 4 2 1 2 | 2 23 3 2 | 24 261 | (-) 87973 | 0.010668 |
|
||
| 4 2 1 2 | 5 23 3 2 | 27 261 | (+) 87976 | -0.004511 |
|
||
| 4 2 1 2 | 5 23 3 2 | 27 261 | (-) 87976 | 0.004868 |
|
||
| 4 2 1 2 | 6 23 3 2 | 28 261 | (-) 87977 | 0.003963 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.015881 |
|
||
| 3 2 2 2 | 12 23 2 2 | 90 261 | (-) 88039 | -0.008678 |
|
||
| 3 2 2 2 | 14 23 2 2 | 92 261 | (-) 88041 | 0.005095 |
|
||
| 2 2 3 2 | 1 22 2 2 | 125 260 | (+) 87927 | -0.004195 |
|
||
| 2 2 3 2 | 1 22 2 2 | 125 260 | (-) 87927 | 0.008354 |
|
||
| 2 2 3 2 | 2 22 2 2 | 126 260 | (+) 87928 | -0.004356 |
|
||
| 2 2 3 2 | 3 22 2 2 | 127 260 | (+) 87929 | 0.005720 |
|
||
| 2 2 3 2 | 3 22 2 2 | 127 260 | (-) 87929 | -0.005882 |
|
||
| 2 2 3 2 | 4 22 2 2 | 128 260 | (+) 87930 | -0.004655 |
|
||
| 2 2 3 2 | 4 22 2 2 | 128 260 | (-) 87930 | 0.005080 |
|
||
| 2 2 3 2 | 5 22 2 2 | 129 260 | (+) 87931 | 0.005951 |
|
||
| 2 2 3 2 | 5 22 2 2 | 129 260 | (-) 87931 | 0.006923 |
|
||
| 2 2 3 2 | 7 22 2 2 | 131 260 | (+) 87933 | 0.005408 |
|
||
| 2 2 3 2 | 7 22 2 2 | 131 260 | (-) 87933 | -0.004681 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.019064 |
|
||
| 2 2 3 2 | 12 23 2 2 | 136 261 | (-) 88085 | -0.009409 |
|
||
| 2 2 3 2 | 14 23 2 2 | 138 261 | (-) 88087 | -0.004364 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.005030 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.010003 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.008886 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.004960 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.004001 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.004201 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.005696 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.007317 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.004713 |
|
||
| 4 3 1 3 | 11 17 4 1 | 44 278 | (+) 90492 | 0.004556 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.004007 |
|
||
| 2 3 3 3 | 2 6 2 1 | 126 267 | (+) 88957 | -0.010619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199025
|
||
|
||
|
||
Printed all double excitations greater than 0.003945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8891 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2863 % / 0.8246 %
|
||
|
||
||T1||/||T2|| : 9.4349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.679126 |
|
||
| 3 2 | 1 2 | 79 | | -0.679125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024165 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
|
||
Printed all single excitations greater than 0.198886
|
||
|
||
|
||
Printed all double excitations greater than 0.021080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1435 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2314 % / 0.6251 %
|
||
|
||
||T1||/||T2|| : 10.7589
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.201159 |
|
||
| 2 3 | 2 2 | 126 | | 0.657908 |
|
||
| 3 2 | 1 2 | 79 | | 0.201172 |
|
||
| 3 2 | 2 2 | 80 | | 0.657926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.004200 |
|
||
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.004076 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.004201 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004936 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004042 |
|
||
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.004076 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004936 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004042 |
|
||
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.003870 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.003789 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.008688 |
|
||
| 1 2 3 1 | 32 2 1 4 | 169 71 | (-) 15779 | -0.005108 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005889 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.012992 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.005694 |
|
||
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.005142 |
|
||
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.004516 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.006463 |
|
||
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.004778 |
|
||
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.003869 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005889 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.012992 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.005694 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.006463 |
|
||
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.005142 |
|
||
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.004778 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.003789 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.008687 |
|
||
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.004516 |
|
||
| 3 1 1 2 | 2 33 4 2 | 71 191 | (-) 42441 | -0.005108 |
|
||
| 1 1 3 2 | 22 12 1 1 | 159 127 | (-) 28257 | -0.003943 |
|
||
| 1 1 3 2 | 34 12 1 1 | 171 127 | (-) 28269 | 0.004672 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004459 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.008266 |
|
||
| 1 1 3 2 | 33 23 2 2 | 213 181 | (-) 40353 | 0.003942 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.007477 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.008267 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.005065 |
|
||
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.004436 |
|
||
| 1 1 3 2 | 33 27 1 2 | 170 185 | (-) 41202 | -0.003768 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004459 |
|
||
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005092 |
|
||
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.004436 |
|
||
| 1 1 3 2 | 26 34 1 2 | 163 192 | (-) 42756 | -0.003768 |
|
||
| 1 1 3 2 | 23 35 1 2 | 160 193 | (+) 42976 | 0.003782 |
|
||
| 1 1 3 2 | 27 35 1 2 | 164 193 | (+) 42980 | -0.003779 |
|
||
| 1 1 3 2 | 33 35 2 2 | 213 193 | (-) 43029 | 0.004671 |
|
||
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.003775 |
|
||
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.004539 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.015859 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.014661 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.007641 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.007543 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.004715 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007596 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.008145 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004179 |
|
||
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | 0.004579 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.003925 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.006404 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.010740 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | (+) 74463 | 0.004083 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.005616 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.004313 |
|
||
| 4 1 1 1 | 2 41 1 4 | 2 170 | (-) 74574 | -0.003954 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.003940 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.003711 |
|
||
| 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | 0.003920 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.006479 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.014601 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006869 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004109 |
|
||
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | 0.004067 |
|
||
| 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | -0.004058 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.005756 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.007649 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.005814 |
|
||
| 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.004796 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006274 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.007178 |
|
||
| 2 1 3 1 | 10 37 2 4 | 134 166 | (-) 74118 | -0.003984 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.010521 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.003810 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004280 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006319 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.005615 |
|
||
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.003775 |
|
||
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.004539 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.005754 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.006476 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.015861 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.014664 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.007640 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.007543 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.004715 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007595 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.008144 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004179 |
|
||
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | 0.004579 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.003925 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006869 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004109 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.006401 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.010736 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | (+) 88585 | 0.004082 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.005614 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.004313 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.007649 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.010520 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.003810 |
|
||
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | 0.004068 |
|
||
| 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | -0.004059 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.005812 |
|
||
| 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.004796 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006273 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007177 |
|
||
| 2 3 3 3 | 20 1 2 1 | 144 262 | (-) 88240 | -0.003984 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006319 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.005615 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.014600 |
|
||
| 2 3 3 3 | 12 4 1 1 | 113 265 | (-) 88650 | -0.003954 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.003939 |
|
||
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004279 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.003711 |
|
||
| 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | 0.003919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.199142
|
||
|
||
|
||
Printed all double excitations greater than 0.003702
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.4403926117427091
|
||
Iter. 1: Coupled cluster CCSD energy : -460.4493649182697368
|
||
Iter. 2: Coupled cluster CCSD energy : -460.4549610601239920
|
||
Iter. 3: Coupled cluster CCSD energy : -460.4549208820940294
|
||
Iter. 4: Coupled cluster CCSD energy : -460.4548990110049544
|
||
Iter. 5: Coupled cluster CCSD energy : -460.4549169694105331
|
||
Iter. 6: Coupled cluster CCSD energy : -460.4549185083904490
|
||
Iter. 7: Coupled cluster CCSD energy : -460.4549178202236703
|
||
Iter. 8: Coupled cluster CCSD energy : -460.4549181648139893
|
||
Iter. 9: Coupled cluster CCSD energy : -460.4549181287128476
|
||
Iter. 10: Coupled cluster CCSD energy : -460.4549181007251946
|
||
Iter. 11: Coupled cluster CCSD energy : -460.4549181011108772
|
||
|
||
CCSD energy converged to within 0.10D-07 is -460.454918101111
|
||
Final 2-norm of the CC vector function: 3.60600706D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0810643664
|
||
|
||
Total RSTAR energy: -460.4403926117
|
||
|
||
Total CCSD energy: -460.4549181011
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
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 0.3855257100 10.4906882184
|
||
2 0.4996902939 13.5972645746
|
||
3 0.5359374928 14.5836010278
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.069392391082260
|
||
@@ 1 2 -459.955227807162373
|
||
@@ 1 3 -459.918980608359504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2596 %
|
||
|
||
Double Excitation Contribution : 4.7404 %
|
||
|
||
||T1||/||T2|| : 4.4828
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.919932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.080501 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.044713 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.048313 |
|
||
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | 0.043695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9268
|
||
|
||
Printed all single excitations greater than 0.195202
|
||
|
||
Printed all double excitations greater than 0.043545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0674 %
|
||
|
||
Double Excitation Contribution : 3.9326 %
|
||
|
||
||T1||/||T2|| : 4.9425
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.673064 |
|
||
| 3 3 | 1 2 | 285 | | -0.673064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.040566 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.040566 |
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.050737 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.050737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
Printed all single excitations greater than 0.196028
|
||
|
||
Printed all double excitations greater than 0.039662
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0144 %
|
||
|
||
Double Excitation Contribution : 4.9856 %
|
||
|
||
||T1||/||T2|| : 4.3655
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | -0.198678 |
|
||
| 1 1 | 2 5 | 174 | | -0.665130 |
|
||
| 1 1 | 3 5 | 175 | | 0.362398 |
|
||
| 2 2 | 1 2 | 239 | | 0.339863 |
|
||
| 2 2 | 2 2 | 240 | | -0.217711 |
|
||
| 3 3 | 1 2 | 285 | | 0.339863 |
|
||
| 3 3 | 2 2 | 286 | | -0.217711 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.050077 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.045617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.194951
|
||
|
||
Printed all double excitations greater than 0.044657
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
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 0.2539576414 6.9105389524
|
||
2 0.4670614661 12.7093890029
|
||
3 0.4864090681 13.2358640351
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.200960459738837
|
||
@@ 1 2 -459.987856635040430
|
||
@@ 1 3 -459.968509033015607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2620 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1561 % / 0.5820 %
|
||
|
||
||T1||/||T2|| : 11.5974
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.907919 |
|
||
| 1 1 | 2 5 | 174 | | -0.325196 |
|
||
| 1 1 | 4 5 | 176 | | 0.223281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.020688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.199261
|
||
|
||
|
||
Printed all double excitations greater than 0.017182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0007 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3176 % / 0.6817 %
|
||
|
||
||T1||/||T2|| : 9.9535
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.650921 |
|
||
| 2 2 | 2 2 | 240 | | -0.230444 |
|
||
| 3 3 | 1 2 | 285 | | 0.650921 |
|
||
| 3 3 | 2 2 | 286 | | -0.230444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.022268 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.022268 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.198998
|
||
|
||
|
||
Printed all double excitations greater than 0.019993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8340 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2341 % / 0.9318 %
|
||
|
||
||T1||/||T2|| : 9.2069
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.664415 |
|
||
| 2 2 | 2 2 | 240 | | 0.213431 |
|
||
| 3 3 | 1 2 | 285 | | 0.664415 |
|
||
| 3 3 | 2 2 | 286 | | -0.213431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.035913 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.198831
|
||
|
||
|
||
Printed all double excitations greater than 0.021596
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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 0.2159177158 5.8754199222
|
||
2 0.4248556595 11.5609105844
|
||
3 0.4678581267 12.7310672404
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.239000385318832
|
||
@@ 2 2 -460.030062441613211
|
||
@@ 2 3 -459.987059974448755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0363 %
|
||
|
||
Double Excitation Contribution : 6.9637 %
|
||
|
||
||T1||/||T2|| : 3.6552
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.919087 |
|
||
| 1 2 | 2 2 | 160 | | -0.226816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.053558 |
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.140865 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.068063 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.055080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.192911
|
||
|
||
Printed all double excitations greater than 0.052778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8974 %
|
||
|
||
Double Excitation Contribution : 5.1026 %
|
||
|
||
||T1||/||T2|| : 4.3125
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.210496 |
|
||
| 1 2 | 2 2 | 160 | | 0.882101 |
|
||
| 1 2 | 3 2 | 161 | | -0.320590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.083156 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.072428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.194831
|
||
|
||
Printed all double excitations greater than 0.045178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5787 %
|
||
|
||
Double Excitation Contribution : 4.4213 %
|
||
|
||
||T1||/||T2|| : 4.6495
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.293620 |
|
||
| 1 2 | 3 2 | 161 | | 0.918494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.073708 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.051787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
Printed all single excitations greater than 0.195529
|
||
|
||
Printed all double excitations greater than 0.042054
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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 0.1975157391 5.3746766647
|
||
2 0.4076060305 11.0915243017
|
||
3 0.4593624271 12.4998874946
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.257402361989591
|
||
@@ 2 2 -460.047312070629062
|
||
@@ 2 3 -459.995555674043089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3977 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1779 % / 1.4244 %
|
||
|
||
||T1||/||T2|| : 7.8365
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.933588 |
|
||
| 1 2 | 2 2 | 160 | | -0.259941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.060044 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.032577 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.026041 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.026330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.198391
|
||
|
||
|
||
Printed all double excitations greater than 0.025316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6633 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2820 % / 1.0548 %
|
||
|
||
||T1||/||T2|| : 8.5913
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.216240 |
|
||
| 1 2 | 2 2 | 160 | | 0.866231 |
|
||
| 1 2 | 3 2 | 161 | | -0.383558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.026414 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.041406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.198659
|
||
|
||
|
||
Printed all double excitations greater than 0.023123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6677 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2868 % / 1.0456 %
|
||
|
||
||T1||/||T2|| : 8.6056
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.345506 |
|
||
| 1 2 | 3 2 | 161 | | 0.907956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.025148 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.031428 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.026082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.198663
|
||
|
||
|
||
Printed all double excitations greater than 0.023085
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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 0.2159177158 5.8754199222
|
||
2 0.4248556595 11.5609105844
|
||
3 0.4678581267 12.7310672404
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.239000385318889
|
||
@@ 3 2 -460.030062441613325
|
||
@@ 3 3 -459.987059974448812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0363 %
|
||
|
||
Double Excitation Contribution : 6.9637 %
|
||
|
||
||T1||/||T2|| : 3.6552
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.919087 |
|
||
| 1 3 | 2 2 | 182 | | -0.226816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.053558 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.140865 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.068063 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.055080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.192911
|
||
|
||
Printed all double excitations greater than 0.052778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8974 %
|
||
|
||
Double Excitation Contribution : 5.1026 %
|
||
|
||
||T1||/||T2|| : 4.3125
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.210496 |
|
||
| 1 3 | 2 2 | 182 | | 0.882101 |
|
||
| 1 3 | 3 2 | 183 | | -0.320590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.072428 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.083156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.194831
|
||
|
||
Printed all double excitations greater than 0.045178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5787 %
|
||
|
||
Double Excitation Contribution : 4.4213 %
|
||
|
||
||T1||/||T2|| : 4.6495
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.293620 |
|
||
| 1 3 | 3 2 | 183 | | 0.918494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.051787 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.073708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
Printed all single excitations greater than 0.195529
|
||
|
||
Printed all double excitations greater than 0.042054
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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 0.1975157391 5.3746766647
|
||
2 0.4076060305 11.0915243017
|
||
3 0.4593624271 12.4998874946
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.257402361989762
|
||
@@ 3 2 -460.047312070629175
|
||
@@ 3 3 -459.995555674043146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3977 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1779 % / 1.4244 %
|
||
|
||
||T1||/||T2|| : 7.8365
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.933588 |
|
||
| 1 3 | 2 2 | 182 | | -0.259941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.026330 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.060044 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.032577 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.026041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.198391
|
||
|
||
|
||
Printed all double excitations greater than 0.025316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6633 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2820 % / 1.0548 %
|
||
|
||
||T1||/||T2|| : 8.5913
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.216240 |
|
||
| 1 3 | 2 2 | 182 | | 0.866231 |
|
||
| 1 3 | 3 2 | 183 | | -0.383558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.026414 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.041406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.198659
|
||
|
||
|
||
Printed all double excitations greater than 0.023123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6677 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2868 % / 1.0456 %
|
||
|
||
||T1||/||T2|| : 8.6056
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.345506 |
|
||
| 1 3 | 3 2 | 183 | | 0.907956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.025148 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.026082 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.031428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.198663
|
||
|
||
|
||
Printed all double excitations greater than 0.023085
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
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 0.4996900994 13.5972592798
|
||
2 0.5018756601 13.6567314125
|
||
3 0.5444361361 14.8148608765
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.955228001741716
|
||
@@ 4 2 -459.953042441016180
|
||
@@ 4 3 -459.910481965038230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5047 %
|
||
|
||
Double Excitation Contribution : 4.4953 %
|
||
|
||
||T1||/||T2|| : 4.6093
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.671090 |
|
||
| 3 2 | 1 2 | 79 | | 0.671090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.055780 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.045397 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.045397 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.055780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9545
|
||
|
||
Printed all single excitations greater than 0.195453
|
||
|
||
Printed all double excitations greater than 0.042404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6692 %
|
||
|
||
Double Excitation Contribution : 4.3308 %
|
||
|
||
||T1||/||T2|| : 4.7001
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.662853 |
|
||
| 3 2 | 1 2 | 79 | | 0.662853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.042371 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.042371 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.042371 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.042371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9412
|
||
|
||
Printed all single excitations greater than 0.195621
|
||
|
||
Printed all double excitations greater than 0.041621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6513 %
|
||
|
||
Double Excitation Contribution : 4.3487 %
|
||
|
||
||T1||/||T2|| : 4.6899
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.655228 |
|
||
| 3 2 | 2 2 | 80 | | -0.655225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.008538 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.008538 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009835 |
|
||
| 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | 0.009439 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010117 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009836 |
|
||
| 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | -0.009439 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010117 |
|
||
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | 0.012970 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.011700 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.032869 |
|
||
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.015064 |
|
||
| 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | -0.015539 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.032869 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.015539 |
|
||
| 1 2 3 1 | 26 3 1 4 | 163 72 | 15996 | 0.008855 |
|
||
| 1 2 3 1 | 33 3 2 4 | 213 72 | 16046 | -0.008855 |
|
||
| 1 2 3 1 | 34 2 1 5 | 171 94 | 20910 | 0.016926 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.016926 |
|
||
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | 0.012728 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.032869 |
|
||
| 3 1 1 2 | 3 12 4 1 | 72 127 | 28170 | 0.008855 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.015539 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.016926 |
|
||
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | -0.012970 |
|
||
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | -0.012728 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.011700 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.032870 |
|
||
| 3 1 1 2 | 3 27 4 2 | 72 185 | 41104 | 0.008855 |
|
||
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.015065 |
|
||
| 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | -0.015539 |
|
||
| 3 1 1 2 | 2 35 5 2 | 94 193 | 42910 | 0.016926 |
|
||
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.026444 |
|
||
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.011111 |
|
||
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.009688 |
|
||
| 1 1 3 2 | 33 12 1 1 | 170 127 | 28268 | 0.008610 |
|
||
| 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | -0.009753 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.026445 |
|
||
| 1 1 3 2 | 32 23 1 2 | 169 181 | 40309 | 0.009753 |
|
||
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.026445 |
|
||
| 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | 0.009753 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.011111 |
|
||
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.011111 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.026445 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.011111 |
|
||
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.009688 |
|
||
| 1 1 3 2 | 33 27 1 2 | 170 185 | 41202 | 0.008610 |
|
||
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.009688 |
|
||
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.009688 |
|
||
| 1 1 3 2 | 22 33 1 2 | 159 191 | 42529 | 0.009753 |
|
||
| 1 1 3 2 | 26 34 1 2 | 163 192 | 42756 | 0.008610 |
|
||
| 1 1 3 2 | 33 34 2 2 | 213 192 | 42806 | -0.008610 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.010688 |
|
||
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.010238 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.030938 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.015529 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.009601 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.018163 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.008565 |
|
||
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.011269 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | 0.010688 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.024586 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.012564 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.010453 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.009744 |
|
||
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | 0.009965 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.015804 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.009168 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.021024 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011404 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.014572 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.036176 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.017610 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.015804 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.009491 |
|
||
| 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | 0.009500 |
|
||
| 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | -0.008780 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.021024 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011404 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.010688 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.014572 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.010141 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.016761 |
|
||
| 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | -0.010103 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.021023 |
|
||
| 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | 0.009996 |
|
||
| 2 1 3 1 | 14 37 2 4 | 138 166 | 74122 | -0.011404 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.020809 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.012732 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.015804 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.015804 |
|
||
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.010238 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.014573 |
|
||
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.010141 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.014573 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 263 | 88244 | -0.011404 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.030938 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.015529 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.009601 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.018163 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.008565 |
|
||
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.011269 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.010688 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.017610 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.015804 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.009491 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.024586 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.012564 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.010453 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.015804 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.015804 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.009168 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.020809 |
|
||
| 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | -0.009500 |
|
||
| 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | 0.008780 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.016761 |
|
||
| 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | 0.010103 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.021024 |
|
||
| 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | -0.009996 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.012732 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.015804 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.036176 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.009744 |
|
||
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | -0.009965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9432
|
||
|
||
Printed all single excitations greater than 0.195603
|
||
|
||
Printed all double excitations greater than 0.008341
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
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 0.4864096500 13.2358798698
|
||
2 0.5029574922 13.6861695603
|
||
3 0.5240301259 14.2595850929
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.968508451103730
|
||
@@ 4 2 -459.951960608957449
|
||
@@ 4 3 -459.930887975233134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8341 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2340 % / 0.9319 %
|
||
|
||
||T1||/||T2|| : 9.2069
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.664416 |
|
||
| 2 3 | 2 2 | 126 | | -0.213425 |
|
||
| 3 2 | 1 2 | 79 | | 0.664416 |
|
||
| 3 2 | 2 2 | 80 | | -0.213426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.009352 |
|
||
| 3 2 1 1 | 3 1 5 4 | 95 70 | (-) 15482 | 0.005381 |
|
||
| 3 2 1 1 | 5 1 5 4 | 97 70 | (-) 15484 | -0.005666 |
|
||
| 3 2 1 1 | 1 2 5 4 | 93 71 | (-) 15703 | 0.004603 |
|
||
| 3 2 1 1 | 2 1 4 5 | 71 93 | (+) 20587 | -0.004613 |
|
||
| 3 2 1 1 | 2 1 4 5 | 71 93 | (-) 20587 | -0.004603 |
|
||
| 3 2 1 1 | 1 2 4 5 | 70 94 | (+) 20809 | 0.004613 |
|
||
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.009352 |
|
||
| 3 2 1 1 | 1 3 4 5 | 70 95 | (-) 21032 | -0.005381 |
|
||
| 3 2 1 1 | 1 5 4 5 | 70 97 | (-) 21478 | 0.005666 |
|
||
| 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | 0.005053 |
|
||
| 1 2 3 1 | 23 1 1 4 | 160 70 | (-) 15547 | -0.005945 |
|
||
| 1 2 3 1 | 26 1 1 4 | 163 70 | (-) 15550 | -0.011253 |
|
||
| 1 2 3 1 | 27 1 1 4 | 164 70 | (-) 15551 | 0.006413 |
|
||
| 1 2 3 1 | 32 1 1 4 | 169 70 | (-) 15556 | -0.006138 |
|
||
| 1 2 3 1 | 33 1 2 4 | 213 70 | (+) 15600 | -0.006891 |
|
||
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.014402 |
|
||
| 1 2 3 1 | 34 1 2 4 | 214 70 | (-) 15601 | -0.008385 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.005500 |
|
||
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.004645 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | (-) 20899 | 0.004594 |
|
||
| 1 2 3 1 | 24 2 1 5 | 161 94 | (-) 20900 | -0.005748 |
|
||
| 3 1 1 2 | 1 12 4 1 | 70 127 | (+) 28168 | -0.006891 |
|
||
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.014402 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.005500 |
|
||
| 3 1 1 2 | 1 13 4 1 | 70 128 | (-) 28391 | 0.008385 |
|
||
| 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | -0.005053 |
|
||
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.004645 |
|
||
| 3 1 1 2 | 1 24 4 2 | 70 182 | (-) 40433 | 0.005945 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | (-) 40457 | -0.004594 |
|
||
| 3 1 1 2 | 2 25 5 2 | 94 183 | (-) 40680 | 0.005748 |
|
||
| 3 1 1 2 | 1 27 4 2 | 70 185 | (-) 41102 | -0.011253 |
|
||
| 3 1 1 2 | 1 28 4 2 | 70 186 | (-) 41325 | -0.006413 |
|
||
| 3 1 1 2 | 1 33 4 2 | 70 191 | (-) 42440 | -0.006138 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | (-) 28259 | 0.004608 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.004821 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.006836 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.009902 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | (-) 40799 | -0.004608 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.005232 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005375 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.004821 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.007175 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.006836 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.008623 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.009902 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | (+) 41194 | -0.005301 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.005232 |
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (+) 73848 | -0.013830 |
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.021141 |
|
||
| 4 1 1 1 | 1 36 2 4 | 12 165 | (-) 73849 | -0.004439 |
|
||
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.008456 |
|
||
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.009436 |
|
||
| 4 1 1 1 | 3 36 2 4 | 14 165 | (+) 73851 | -0.007930 |
|
||
| 4 1 1 1 | 3 36 2 4 | 14 165 | (-) 73851 | 0.012478 |
|
||
| 4 1 1 1 | 6 36 2 4 | 17 165 | (-) 73854 | 0.005025 |
|
||
| 4 1 1 1 | 7 36 2 4 | 18 165 | (-) 73855 | 0.005053 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.004641 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.013024 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.008754 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.005310 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.005749 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.005039 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.007398 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.004880 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.020052 |
|
||
| 3 1 2 1 | 2 36 2 4 | 80 165 | (-) 73917 | -0.010414 |
|
||
| 3 1 2 1 | 4 36 2 4 | 82 165 | (-) 73919 | -0.005622 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.004481 |
|
||
| 2 1 3 1 | 14 35 1 4 | 115 164 | (-) 73805 | 0.010438 |
|
||
| 2 1 3 1 | 16 35 1 4 | 117 164 | (+) 73807 | 0.005057 |
|
||
| 2 1 3 1 | 16 35 1 4 | 117 164 | (-) 73807 | -0.006161 |
|
||
| 2 1 3 1 | 17 35 1 4 | 118 164 | (-) 73808 | 0.006086 |
|
||
| 2 1 3 1 | 18 35 1 4 | 119 164 | (+) 73809 | -0.004944 |
|
||
| 2 1 3 1 | 18 35 1 4 | 119 164 | (-) 73809 | -0.009726 |
|
||
| 2 1 3 1 | 20 35 1 4 | 121 164 | (+) 73811 | 0.005035 |
|
||
| 2 1 3 1 | 20 35 1 4 | 121 164 | (-) 73811 | -0.004681 |
|
||
| 2 1 3 1 | 1 35 2 4 | 125 164 | (-) 73815 | -0.005260 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.015865 |
|
||
| 2 1 3 1 | 2 36 2 4 | 126 165 | (+) 73963 | 0.009002 |
|
||
| 2 1 3 1 | 2 36 2 4 | 126 165 | (-) 73963 | -0.008685 |
|
||
| 2 1 3 1 | 4 36 2 4 | 128 165 | (-) 73965 | 0.006547 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.004490 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (+) 87970 | -0.013830 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.021141 |
|
||
| 4 2 1 2 | 11 23 2 2 | 22 261 | (-) 87971 | -0.004439 |
|
||
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.008456 |
|
||
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.009436 |
|
||
| 4 2 1 2 | 2 23 3 2 | 24 261 | (+) 87973 | -0.007930 |
|
||
| 4 2 1 2 | 2 23 3 2 | 24 261 | (-) 87973 | 0.012478 |
|
||
| 4 2 1 2 | 5 23 3 2 | 27 261 | (-) 87976 | 0.005025 |
|
||
| 4 2 1 2 | 6 23 3 2 | 28 261 | (-) 87977 | 0.005053 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.015865 |
|
||
| 3 2 2 2 | 12 23 2 2 | 90 261 | (-) 88039 | -0.008685 |
|
||
| 3 2 2 2 | 14 23 2 2 | 92 261 | (-) 88041 | 0.006547 |
|
||
| 2 2 3 2 | 1 22 2 2 | 125 260 | (-) 87927 | 0.010438 |
|
||
| 2 2 3 2 | 3 22 2 2 | 127 260 | (+) 87929 | 0.005057 |
|
||
| 2 2 3 2 | 3 22 2 2 | 127 260 | (-) 87929 | -0.006161 |
|
||
| 2 2 3 2 | 4 22 2 2 | 128 260 | (-) 87930 | 0.006086 |
|
||
| 2 2 3 2 | 5 22 2 2 | 129 260 | (+) 87931 | 0.004944 |
|
||
| 2 2 3 2 | 5 22 2 2 | 129 260 | (-) 87931 | 0.009726 |
|
||
| 2 2 3 2 | 7 22 2 2 | 131 260 | (+) 87933 | 0.005035 |
|
||
| 2 2 3 2 | 7 22 2 2 | 131 260 | (-) 87933 | -0.004681 |
|
||
| 2 2 3 2 | 11 22 2 2 | 135 260 | (-) 87937 | 0.005260 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.020052 |
|
||
| 2 2 3 2 | 12 23 2 2 | 136 261 | (-) 88085 | -0.010414 |
|
||
| 2 2 3 2 | 14 23 2 2 | 138 261 | (-) 88087 | -0.005622 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.004641 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.013024 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.008754 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.005310 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.005749 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.005039 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.007398 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.004880 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.004490 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.004481 |
|
||
| 2 3 3 3 | 2 6 2 1 | 126 267 | (+) 88957 | -0.009002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.198831
|
||
|
||
|
||
Printed all double excitations greater than 0.004319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2431 % / 1.1070 %
|
||
|
||
||T1||/||T2|| : 8.5481
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.677383 |
|
||
| 3 2 | 1 2 | 79 | | -0.677383 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.026836 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.026836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
|
||
Printed all single excitations greater than 0.198645
|
||
|
||
|
||
Printed all double excitations greater than 0.023239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9010 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1882 % / 0.9107 %
|
||
|
||
||T1||/||T2|| : 9.4866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.209482 |
|
||
| 2 3 | 2 2 | 126 | | 0.653431 |
|
||
| 3 2 | 1 2 | 79 | | 0.209483 |
|
||
| 3 2 | 2 2 | 80 | | 0.653431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005240 |
|
||
| 3 2 1 1 | 3 2 5 4 | 95 71 | (-) 15705 | 0.004611 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005051 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005240 |
|
||
| 3 2 1 1 | 2 3 4 5 | 71 95 | (-) 21033 | -0.004611 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005051 |
|
||
| 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | 0.004273 |
|
||
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.004444 |
|
||
| 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | 0.005044 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004477 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.009256 |
|
||
| 1 2 3 1 | 32 2 1 4 | 169 71 | (-) 15779 | -0.006379 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005591 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.016408 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007858 |
|
||
| 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | -0.004665 |
|
||
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.010473 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.004275 |
|
||
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.005210 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008023 |
|
||
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.008825 |
|
||
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.004444 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005591 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.016408 |
|
||
| 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | 0.004665 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007858 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008023 |
|
||
| 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | -0.004273 |
|
||
| 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | -0.005044 |
|
||
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.010473 |
|
||
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.008825 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004477 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.004275 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.009256 |
|
||
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.005210 |
|
||
| 3 1 1 2 | 2 33 4 2 | 71 191 | (-) 42441 | -0.006379 |
|
||
| 1 1 3 2 | 34 12 1 1 | 171 127 | (-) 28269 | 0.005136 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004481 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.014807 |
|
||
| 1 1 3 2 | 32 23 1 2 | 169 181 | (-) 40309 | -0.005240 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.004495 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.006226 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.004928 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.014807 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.005995 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.004495 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.006226 |
|
||
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.004901 |
|
||
| 1 1 3 2 | 33 27 1 2 | 170 185 | (-) 41202 | -0.004573 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004481 |
|
||
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.004784 |
|
||
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.004901 |
|
||
| 1 1 3 2 | 22 33 1 2 | 159 191 | (-) 42529 | -0.005240 |
|
||
| 1 1 3 2 | 26 34 1 2 | 163 192 | (-) 42756 | -0.004573 |
|
||
| 1 1 3 2 | 33 35 2 2 | 213 193 | (-) 43029 | 0.005136 |
|
||
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.004315 |
|
||
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.005560 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.013500 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.014842 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.006333 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.007503 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.004750 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006662 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.008897 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004302 |
|
||
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | 0.005598 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.005280 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.004824 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.011576 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.005932 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.004861 |
|
||
| 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | 0.004304 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.007464 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016911 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007747 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005575 |
|
||
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | 0.004906 |
|
||
| 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | -0.004454 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.006440 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005679 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.008412 |
|
||
| 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.005239 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006189 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.010842 |
|
||
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | 0.005000 |
|
||
| 2 1 3 1 | 14 37 2 4 | 138 166 | (-) 74122 | -0.005648 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.010566 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006437 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008028 |
|
||
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.004315 |
|
||
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.005560 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.006440 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.007464 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 263 | (-) 88244 | 0.005648 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.013500 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.014842 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.006333 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.007502 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.004750 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006662 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.008897 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004302 |
|
||
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | 0.005598 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.005280 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007747 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005575 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.004824 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.011576 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.005932 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.004861 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005679 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.010566 |
|
||
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | 0.004907 |
|
||
| 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | -0.004454 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.008412 |
|
||
| 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.005239 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006189 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.010842 |
|
||
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | 0.005000 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006437 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008028 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016911 |
|
||
| 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | 0.004304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.198898
|
||
|
||
|
||
Printed all double excitations greater than 0.004193
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.4549181011108772
|
||
Iter. 1: Coupled cluster CC3 energy : -460.4666154146842132
|
||
Iter. 2: Coupled cluster CC3 energy : -460.4669939637808511
|
||
Iter. 3: Coupled cluster CC3 energy : -460.4672593250816135
|
||
Iter. 4: Coupled cluster CC3 energy : -460.4672795440160940
|
||
Iter. 5: Coupled cluster CC3 energy : -460.4672716994347184
|
||
Iter. 6: Coupled cluster CC3 energy : -460.4672721661273727
|
||
Iter. 7: Coupled cluster CC3 energy : -460.4672726566937513
|
||
Iter. 8: Coupled cluster CC3 energy : -460.4672724952358180
|
||
Iter. 9: Coupled cluster CC3 energy : -460.4672724890708082
|
||
|
||
CC3 energy converged to within 0.10D-07 is -460.467272489071
|
||
Final 2-norm of the CC vector function: 8.59751127D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0810643664
|
||
|
||
Total RSTAR energy: -460.4549181011
|
||
|
||
Total CC3 energy: -460.4672724891
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
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= 0.535937
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3817554471 10.3880941462
|
||
2 0.4973375831 13.5332440563
|
||
3 0.5329464790 14.5022114022
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.085517041937180
|
||
@@ 1 2 -459.969934905953721
|
||
@@ 1 3 -459.934326010113750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1715 %
|
||
|
||
Double Excitation Contribution : 5.8285 %
|
||
|
||
||T1||/||T2|| : 4.0196
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.917424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.096396 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.049231 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.056189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9255
|
||
|
||
Printed all single excitations greater than 0.194084
|
||
|
||
Printed all double excitations greater than 0.048284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0363 %
|
||
|
||
Double Excitation Contribution : 4.9637 %
|
||
|
||
||T1||/||T2|| : 4.3756
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.669492 |
|
||
| 3 3 | 1 2 | 285 | | -0.669492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.051450 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.051450 |
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.057764 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.057764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
Printed all single excitations greater than 0.194973
|
||
|
||
Printed all double excitations greater than 0.044559
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5369 %
|
||
|
||
Double Excitation Contribution : 6.4631 %
|
||
|
||
||T1||/||T2|| : 3.8043
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | -0.200433 |
|
||
| 1 1 | 2 5 | 174 | | -0.658581 |
|
||
| 1 1 | 3 5 | 175 | | 0.361250 |
|
||
| 2 2 | 1 2 | 239 | | 0.340988 |
|
||
| 2 2 | 2 2 | 240 | | -0.209284 |
|
||
| 3 3 | 1 2 | 285 | | 0.340988 |
|
||
| 3 3 | 2 2 | 286 | | -0.209284 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.058774 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.054217 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.056341 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.056341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.193429
|
||
|
||
Printed all double excitations greater than 0.050845
|
||
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= 0.532946
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381761 10.388243
|
||
2 0.497338 13.533244
|
||
3 0.532948 14.502256
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.934324388976393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1715 %
|
||
|
||
Double Excitation Contribution : 5.8285 %
|
||
|
||
||T1||/||T2|| : 4.0196
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.917423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.096396 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.049231 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.056189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9255
|
||
|
||
Printed all single excitations greater than 0.194084
|
||
|
||
Printed all double excitations greater than 0.048284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0363 %
|
||
|
||
Double Excitation Contribution : 4.9637 %
|
||
|
||
||T1||/||T2|| : 4.3756
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.669492 |
|
||
| 3 3 | 1 2 | 285 | | -0.669492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.051450 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.051450 |
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.057764 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.057764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
Printed all single excitations greater than 0.194973
|
||
|
||
Printed all double excitations greater than 0.044559
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5368 %
|
||
|
||
Double Excitation Contribution : 6.4632 %
|
||
|
||
||T1||/||T2|| : 3.8043
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | -0.200412 |
|
||
| 1 1 | 2 5 | 174 | | -0.658582 |
|
||
| 1 1 | 3 5 | 175 | | 0.361250 |
|
||
| 2 2 | 1 2 | 239 | | 0.340991 |
|
||
| 2 2 | 2 2 | 240 | | -0.209287 |
|
||
| 3 3 | 1 2 | 285 | | 0.340991 |
|
||
| 3 3 | 2 2 | 286 | | -0.209287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.058775 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.054216 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.056340 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.056340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.193429
|
||
|
||
Printed all double excitations greater than 0.050845
|
||
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= 0.497338
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381852 10.390722
|
||
2 0.497382 13.534461
|
||
|
||
Converged root to diff. -0.000045 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.969890192309151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1885 %
|
||
|
||
Double Excitation Contribution : 5.8115 %
|
||
|
||
||T1||/||T2|| : 4.0258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.917468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.096168 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.049165 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.056102 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9255
|
||
|
||
Printed all single excitations greater than 0.194101
|
||
|
||
Printed all double excitations greater than 0.048214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0560 %
|
||
|
||
Double Excitation Contribution : 4.9440 %
|
||
|
||
||T1||/||T2|| : 4.3848
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.669580 |
|
||
| 3 3 | 1 2 | 285 | | -0.669580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.051215 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.051215 |
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.057620 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.057620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9532
|
||
|
||
Printed all single excitations greater than 0.194993
|
||
|
||
Printed all double excitations greater than 0.044470
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.381852
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.382130 10.398293
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.382130
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.382130 10.398280
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -460.085142711806952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2373 %
|
||
|
||
Double Excitation Contribution : 5.7627 %
|
||
|
||
||T1||/||T2|| : 4.0439
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.917614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.095484 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.048964 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.055837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9256
|
||
|
||
Printed all single excitations greater than 0.194152
|
||
|
||
Printed all double excitations greater than 0.048011
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
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= 0.486409
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2547337033 6.9316566722
|
||
2 0.4659946768 12.6803601899
|
||
3 0.4847233569 13.1899935005
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.212538785752429
|
||
@@ 1 2 -460.001277812283035
|
||
@@ 1 3 -459.982549132159477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1260 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1872 % / 0.6868 %
|
||
|
||
||T1||/||T2|| : 10.6499
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.908062 |
|
||
| 1 1 | 2 5 | 174 | | -0.323974 |
|
||
| 1 1 | 4 5 | 176 | | 0.222298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019107 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.023022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.199124
|
||
|
||
|
||
Printed all double excitations greater than 0.018697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7333 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4187 % / 0.8480 %
|
||
|
||
||T1||/||T2|| : 8.8285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.650660 |
|
||
| 2 2 | 2 2 | 240 | | -0.229035 |
|
||
| 3 3 | 1 2 | 285 | | 0.650660 |
|
||
| 3 3 | 2 2 | 286 | | -0.229035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.027504 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.027504 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.034027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198729
|
||
|
||
|
||
Printed all double excitations greater than 0.022510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1900 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5088 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3051 % / 1.1861 %
|
||
|
||
||T1||/||T2|| : 8.1278
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.664934 |
|
||
| 2 2 | 2 2 | 240 | | 0.208339 |
|
||
| 3 3 | 1 2 | 285 | | 0.664934 |
|
||
| 3 3 | 2 2 | 286 | | -0.208339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.026387 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.026387 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.042745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198503
|
||
|
||
|
||
Printed all double excitations greater than 0.024423
|
||
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= 0.484723
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.254734 6.931652
|
||
2 0.465993 12.680314
|
||
3 0.484721 13.189942
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.982551038902216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1260 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1872 % / 0.6868 %
|
||
|
||
||T1||/||T2|| : 10.6499
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.908062 |
|
||
| 1 1 | 2 5 | 174 | | -0.323974 |
|
||
| 1 1 | 4 5 | 176 | | 0.222298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019107 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.023022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.199124
|
||
|
||
|
||
Printed all double excitations greater than 0.018697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7333 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4187 % / 0.8480 %
|
||
|
||
||T1||/||T2|| : 8.8285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.650660 |
|
||
| 2 2 | 2 2 | 240 | | -0.229035 |
|
||
| 3 3 | 1 2 | 285 | | 0.650660 |
|
||
| 3 3 | 2 2 | 286 | | -0.229035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.027504 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.027504 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.034027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198729
|
||
|
||
|
||
Printed all double excitations greater than 0.022510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1899 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5088 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3051 % / 1.1861 %
|
||
|
||
||T1||/||T2|| : 8.1278
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.664934 |
|
||
| 2 2 | 2 2 | 240 | | 0.208339 |
|
||
| 3 3 | 1 2 | 285 | | 0.664934 |
|
||
| 3 3 | 2 2 | 286 | | -0.208339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.026387 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.026387 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.042745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198503
|
||
|
||
|
||
Printed all double excitations greater than 0.024423
|
||
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= 0.465993
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.254732 6.931600
|
||
2 0.466007 12.680686
|
||
|
||
Converged root to diff. -0.000014 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -460.001265848460719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1260 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1872 % / 0.6868 %
|
||
|
||
||T1||/||T2|| : 10.6499
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.908061 |
|
||
| 1 1 | 2 5 | 174 | | -0.323974 |
|
||
| 1 1 | 4 5 | 176 | | 0.222298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019107 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.023022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.199124
|
||
|
||
|
||
Printed all double excitations greater than 0.018697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7354 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4178 % / 0.8468 %
|
||
|
||
||T1||/||T2|| : 8.8362
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.650670 |
|
||
| 2 2 | 2 2 | 240 | | -0.229034 |
|
||
| 3 3 | 1 2 | 285 | | 0.650670 |
|
||
| 3 3 | 2 2 | 286 | | -0.229034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.027464 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.027464 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.033974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198731
|
||
|
||
|
||
Printed all double excitations greater than 0.022491
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.254732
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.254912 6.936498
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.254912
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.254912 6.936498
|
||
|
||
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 -460.212360860905903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9365 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1369 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1845 % / 0.6786 %
|
||
|
||
||T1||/||T2|| : 10.7171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.908083 |
|
||
| 1 1 | 2 5 | 174 | | -0.324023 |
|
||
| 1 1 | 4 5 | 176 | | 0.222314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.018896 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.022841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.199135
|
||
|
||
|
||
Printed all double excitations greater than 0.018581
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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= 0.467858
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2101210900 5.7176857094
|
||
2 0.4215619768 11.4712849201
|
||
3 0.4649314036 12.6514270535
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.257151399113411
|
||
@@ 2 2 -460.045710512230016
|
||
@@ 2 3 -460.002341085513990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9619 %
|
||
|
||
Double Excitation Contribution : 9.0381 %
|
||
|
||
||T1||/||T2|| : 3.1724
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.907314 |
|
||
| 1 2 | 2 2 | 160 | | -0.229551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.172454 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.080008 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.064163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
Printed all single excitations greater than 0.190748
|
||
|
||
Printed all double excitations greater than 0.060127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3790 %
|
||
|
||
Double Excitation Contribution : 6.6210 %
|
||
|
||
||T1||/||T2|| : 3.7555
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.216193 |
|
||
| 1 2 | 2 2 | 160 | | 0.876269 |
|
||
| 1 2 | 3 2 | 161 | | -0.311295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.053659 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.106408 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.085609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.193266
|
||
|
||
Printed all double excitations greater than 0.051462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2942 %
|
||
|
||
Double Excitation Contribution : 5.7058 %
|
||
|
||
||T1||/||T2|| : 4.0652
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.286764 |
|
||
| 1 2 | 3 2 | 161 | | 0.914856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.055578 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.085096 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.048897 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.062784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.194210
|
||
|
||
Printed all double excitations greater than 0.047774
|
||
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= 0.464931
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.210128 5.717877
|
||
2 0.421562 11.471294
|
||
3 0.464935 12.651512
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -460.002337974605098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9620 %
|
||
|
||
Double Excitation Contribution : 9.0380 %
|
||
|
||
||T1||/||T2|| : 3.1725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.907319 |
|
||
| 1 2 | 2 2 | 160 | | -0.229538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.172450 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.080008 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.064162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
Printed all single excitations greater than 0.190748
|
||
|
||
Printed all double excitations greater than 0.060126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3793 %
|
||
|
||
Double Excitation Contribution : 6.6207 %
|
||
|
||
||T1||/||T2|| : 3.7556
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.216180 |
|
||
| 1 2 | 2 2 | 160 | | 0.876269 |
|
||
| 1 2 | 3 2 | 161 | | -0.311306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.053651 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.106404 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.085602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.193266
|
||
|
||
Printed all double excitations greater than 0.051461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2960 %
|
||
|
||
Double Excitation Contribution : 5.7040 %
|
||
|
||
||T1||/||T2|| : 4.0659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.286748 |
|
||
| 1 2 | 3 2 | 161 | | 0.914872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.055556 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.085081 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.048888 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.062769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.194212
|
||
|
||
Printed all double excitations greater than 0.047766
|
||
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= 0.421562
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.210256 5.721346
|
||
2 0.421616 11.472744
|
||
|
||
Converged root to diff. -0.000053 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -460.045656901062216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0047 %
|
||
|
||
Double Excitation Contribution : 8.9953 %
|
||
|
||
||T1||/||T2|| : 3.1807
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.907581 |
|
||
| 1 2 | 2 2 | 160 | | -0.229430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.171804 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.079794 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.064019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
Printed all single excitations greater than 0.190793
|
||
|
||
Printed all double excitations greater than 0.059984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4135 %
|
||
|
||
Double Excitation Contribution : 6.5865 %
|
||
|
||
||T1||/||T2|| : 3.7660
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.216064 |
|
||
| 1 2 | 2 2 | 160 | | 0.876492 |
|
||
| 1 2 | 3 2 | 161 | | -0.311294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.053388 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.105883 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.085271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.193301
|
||
|
||
Printed all double excitations greater than 0.051328
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.210256
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.210834 5.737092
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.210834
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.210833 5.737059
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -460.256439442078374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1782 %
|
||
|
||
Double Excitation Contribution : 8.8218 %
|
||
|
||
||T1||/||T2|| : 3.2149
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.908647 |
|
||
| 1 2 | 2 2 | 160 | | -0.228989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.169132 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.078921 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.063401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
Printed all single excitations greater than 0.190975
|
||
|
||
Printed all double excitations greater than 0.059403
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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= 0.459362
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1936306009 5.2689566765
|
||
2 0.4053767388 11.0308621897
|
||
3 0.4567831250 12.4297011155
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.273641888150394
|
||
@@ 2 2 -460.061895750254564
|
||
@@ 2 3 -460.010489364054024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9221 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2231 % / 1.8548 %
|
||
|
||
||T1||/||T2|| : 6.8648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.930494 |
|
||
| 1 2 | 2 2 | 160 | | -0.262229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.074218 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.038317 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.030332 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.197911
|
||
|
||
|
||
Printed all double excitations greater than 0.028830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2146 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3998 % / 1.3855 %
|
||
|
||
||T1||/||T2|| : 7.4169
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.221933 |
|
||
| 1 2 | 2 2 | 160 | | 0.866266 |
|
||
| 1 2 | 3 2 | 161 | | -0.377418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.026974 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.035194 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.053063 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.026862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.198207
|
||
|
||
|
||
Printed all double excitations greater than 0.026724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4029 % / 1.4157 %
|
||
|
||
||T1||/||T2|| : 7.3474
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.342929 |
|
||
| 1 2 | 3 2 | 161 | | 0.907410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.039616 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.036783 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.028380 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.031545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.198173
|
||
|
||
|
||
Printed all double excitations greater than 0.026972
|
||
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= 0.456783
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.193630 5.268936
|
||
2 0.405372 11.030725
|
||
3 0.456778 12.429567
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -460.010494283801904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9221 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2231 % / 1.8548 %
|
||
|
||
||T1||/||T2|| : 6.8648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.930497 |
|
||
| 1 2 | 2 2 | 160 | | -0.262217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.074218 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.038317 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.030332 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.197911
|
||
|
||
|
||
Printed all double excitations greater than 0.028830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0307 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2146 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3998 % / 1.3856 %
|
||
|
||
||T1||/||T2|| : 7.4169
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.221920 |
|
||
| 1 2 | 2 2 | 160 | | 0.866285 |
|
||
| 1 2 | 3 2 | 161 | | -0.377379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.026975 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.035195 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.053065 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.026863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.198207
|
||
|
||
|
||
Printed all double excitations greater than 0.026724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1814 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4029 % / 1.4157 %
|
||
|
||
||T1||/||T2|| : 7.3475
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.342882 |
|
||
| 1 2 | 3 2 | 161 | | 0.907431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.039615 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.036783 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.028378 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.031546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.198173
|
||
|
||
|
||
Printed all double excitations greater than 0.026971
|
||
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= 0.405372
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.193747 5.272119
|
||
2 0.405419 11.032012
|
||
|
||
Converged root to diff. -0.000047 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -460.061853508140587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9337 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2218 % / 1.8445 %
|
||
|
||
||T1||/||T2|| : 6.8844
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.930608 |
|
||
| 1 2 | 2 2 | 160 | | -0.262076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.073887 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.038209 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.030256 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.030915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.197923
|
||
|
||
|
||
Printed all double excitations greater than 0.028750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2269 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3962 % / 1.3769 %
|
||
|
||
||T1||/||T2|| : 7.4430
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.221756 |
|
||
| 1 2 | 2 2 | 160 | | 0.866408 |
|
||
| 1 2 | 3 2 | 161 | | -0.377334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.026825 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.034925 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.052762 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.026739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.198219
|
||
|
||
|
||
Printed all double excitations greater than 0.026632
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.193747
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.194190 5.284177
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.194190
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.194190 5.284177
|
||
|
||
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 -460.273082552310370
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9756 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2178 % / 1.8066 %
|
||
|
||
||T1||/||T2|| : 6.9568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.930967 |
|
||
| 1 2 | 2 2 | 160 | | -0.261643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.072607 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.037772 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.029954 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.030404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.197965
|
||
|
||
|
||
Printed all double excitations greater than 0.028456
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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= 0.467858
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2101210900 5.7176857094
|
||
2 0.4215619768 11.4712849201
|
||
3 0.4649314036 12.6514270535
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.257151399113354
|
||
@@ 3 2 -460.045710512230187
|
||
@@ 3 3 -460.002341085514104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9619 %
|
||
|
||
Double Excitation Contribution : 9.0381 %
|
||
|
||
||T1||/||T2|| : 3.1724
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.907314 |
|
||
| 1 3 | 2 2 | 182 | | -0.229551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.172454 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.080008 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.064163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
Printed all single excitations greater than 0.190748
|
||
|
||
Printed all double excitations greater than 0.060127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3790 %
|
||
|
||
Double Excitation Contribution : 6.6210 %
|
||
|
||
||T1||/||T2|| : 3.7555
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.216193 |
|
||
| 1 3 | 2 2 | 182 | | 0.876269 |
|
||
| 1 3 | 3 2 | 183 | | -0.311295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.053659 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.085609 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.106408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.193266
|
||
|
||
Printed all double excitations greater than 0.051462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2942 %
|
||
|
||
Double Excitation Contribution : 5.7058 %
|
||
|
||
||T1||/||T2|| : 4.0652
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.286764 |
|
||
| 1 3 | 3 2 | 183 | | 0.914856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.055578 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.048897 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.062784 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.085096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.194210
|
||
|
||
Printed all double excitations greater than 0.047774
|
||
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= 0.464931
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.210128 5.717877
|
||
2 0.421562 11.471294
|
||
3 0.464935 12.651512
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -460.002337974605155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9620 %
|
||
|
||
Double Excitation Contribution : 9.0380 %
|
||
|
||
||T1||/||T2|| : 3.1725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.907319 |
|
||
| 1 3 | 2 2 | 182 | | -0.229538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.172450 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.080008 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.064162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
Printed all single excitations greater than 0.190748
|
||
|
||
Printed all double excitations greater than 0.060126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3793 %
|
||
|
||
Double Excitation Contribution : 6.6207 %
|
||
|
||
||T1||/||T2|| : 3.7556
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.216180 |
|
||
| 1 3 | 2 2 | 182 | | 0.876269 |
|
||
| 1 3 | 3 2 | 183 | | -0.311306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.053651 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.085602 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.106404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.193266
|
||
|
||
Printed all double excitations greater than 0.051461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2960 %
|
||
|
||
Double Excitation Contribution : 5.7040 %
|
||
|
||
||T1||/||T2|| : 4.0659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.286748 |
|
||
| 1 3 | 3 2 | 183 | | 0.914872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.055556 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.048888 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.062769 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.085081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.194212
|
||
|
||
Printed all double excitations greater than 0.047766
|
||
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= 0.421562
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.210256 5.721346
|
||
2 0.421616 11.472744
|
||
|
||
Converged root to diff. -0.000053 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -460.045656901062557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0047 %
|
||
|
||
Double Excitation Contribution : 8.9953 %
|
||
|
||
||T1||/||T2|| : 3.1807
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.907581 |
|
||
| 1 3 | 2 2 | 182 | | -0.229430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.171804 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.079794 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.064019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
Printed all single excitations greater than 0.190793
|
||
|
||
Printed all double excitations greater than 0.059984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4135 %
|
||
|
||
Double Excitation Contribution : 6.5865 %
|
||
|
||
||T1||/||T2|| : 3.7660
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.216064 |
|
||
| 1 3 | 2 2 | 182 | | 0.876492 |
|
||
| 1 3 | 3 2 | 183 | | -0.311294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.053388 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.085271 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.105883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.193301
|
||
|
||
Printed all double excitations greater than 0.051328
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.210256
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.210834 5.737092
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.210834
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.210833 5.737059
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -460.256439442078488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1782 %
|
||
|
||
Double Excitation Contribution : 8.8218 %
|
||
|
||
||T1||/||T2|| : 3.2149
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.908647 |
|
||
| 1 3 | 2 2 | 182 | | -0.228989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.169132 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.078921 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.063401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
Printed all single excitations greater than 0.190975
|
||
|
||
Printed all double excitations greater than 0.059403
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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= 0.459362
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1936306009 5.2689566765
|
||
2 0.4053767388 11.0308621897
|
||
3 0.4567831250 12.4297011155
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.273641888150394
|
||
@@ 3 2 -460.061895750254621
|
||
@@ 3 3 -460.010489364054024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9221 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2231 % / 1.8548 %
|
||
|
||
||T1||/||T2|| : 6.8648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.930494 |
|
||
| 1 3 | 2 2 | 182 | | -0.262229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031070 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.074218 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.038317 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.030332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.197911
|
||
|
||
|
||
Printed all double excitations greater than 0.028830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2146 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3998 % / 1.3855 %
|
||
|
||
||T1||/||T2|| : 7.4169
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.221933 |
|
||
| 1 3 | 2 2 | 182 | | 0.866266 |
|
||
| 1 3 | 3 2 | 183 | | -0.377418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.026974 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.026862 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.035194 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.053063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.198207
|
||
|
||
|
||
Printed all double excitations greater than 0.026724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4029 % / 1.4157 %
|
||
|
||
||T1||/||T2|| : 7.3474
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.342929 |
|
||
| 1 3 | 3 2 | 183 | | 0.907410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.039616 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.028380 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.031545 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.036783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.198173
|
||
|
||
|
||
Printed all double excitations greater than 0.026972
|
||
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= 0.456783
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.193630 5.268936
|
||
2 0.405372 11.030725
|
||
3 0.456778 12.429567
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -460.010494283802188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9221 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2231 % / 1.8548 %
|
||
|
||
||T1||/||T2|| : 6.8648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.930497 |
|
||
| 1 3 | 2 2 | 182 | | -0.262217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031070 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.074218 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.038317 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.030332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.197911
|
||
|
||
|
||
Printed all double excitations greater than 0.028830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0307 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2146 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3998 % / 1.3856 %
|
||
|
||
||T1||/||T2|| : 7.4169
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.221920 |
|
||
| 1 3 | 2 2 | 182 | | 0.866285 |
|
||
| 1 3 | 3 2 | 183 | | -0.377379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.026975 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.026863 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.035195 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.053065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.198207
|
||
|
||
|
||
Printed all double excitations greater than 0.026724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1814 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4029 % / 1.4157 %
|
||
|
||
||T1||/||T2|| : 7.3475
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.342882 |
|
||
| 1 3 | 3 2 | 183 | | 0.907431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.039615 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.028378 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.031546 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.036783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.198173
|
||
|
||
|
||
Printed all double excitations greater than 0.026971
|
||
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= 0.405372
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.193747 5.272119
|
||
2 0.405419 11.032012
|
||
|
||
Converged root to diff. -0.000047 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -460.061853508140700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9337 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2218 % / 1.8445 %
|
||
|
||
||T1||/||T2|| : 6.8844
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.930608 |
|
||
| 1 3 | 2 2 | 182 | | -0.262076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.030915 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.073887 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.038209 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.030256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.197923
|
||
|
||
|
||
Printed all double excitations greater than 0.028750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2269 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3962 % / 1.3769 %
|
||
|
||
||T1||/||T2|| : 7.4430
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.221756 |
|
||
| 1 3 | 2 2 | 182 | | 0.866408 |
|
||
| 1 3 | 3 2 | 183 | | -0.377334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.026825 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.026739 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.034925 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.052762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.198219
|
||
|
||
|
||
Printed all double excitations greater than 0.026632
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.193747
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.194190 5.284177
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.194190
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.194190 5.284177
|
||
|
||
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 -460.273082552310484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9756 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2178 % / 1.8066 %
|
||
|
||
||T1||/||T2|| : 6.9568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.930967 |
|
||
| 1 3 | 2 2 | 182 | | -0.261643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.030404 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.072607 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.037772 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.029954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.197965
|
||
|
||
|
||
Printed all double excitations greater than 0.028456
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
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= 0.544436
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4973279043 13.5329806826
|
||
2 0.4995433966 13.5932672949
|
||
3 0.5426525035 14.7663257660
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.969944584757570
|
||
@@ 4 2 -459.967729092453794
|
||
@@ 4 3 -459.924619985544098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3083 %
|
||
|
||
Double Excitation Contribution : 5.6917 %
|
||
|
||
||T1||/||T2|| : 4.0706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.666920 |
|
||
| 3 2 | 1 2 | 79 | | 0.666920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.051303 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061889 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053260 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.051303 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053260 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9530
|
||
|
||
Printed all single excitations greater than 0.194225
|
||
|
||
Printed all double excitations greater than 0.047715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4999 %
|
||
|
||
Double Excitation Contribution : 5.5001 %
|
||
|
||
||T1||/||T2|| : 4.1450
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.658807 |
|
||
| 3 2 | 1 2 | 79 | | 0.658807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.051842 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050113 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.050113 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.051842 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.050113 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9399
|
||
|
||
Printed all single excitations greater than 0.194422
|
||
|
||
Printed all double excitations greater than 0.046905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6064 %
|
||
|
||
Double Excitation Contribution : 5.3936 %
|
||
|
||
||T1||/||T2|| : 4.1881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.651284 |
|
||
| 3 2 | 2 2 | 80 | | -0.651281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010270 |
|
||
| 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | 0.009796 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010318 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010270 |
|
||
| 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | -0.009796 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010318 |
|
||
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | 0.014637 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.013227 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.035376 |
|
||
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.015858 |
|
||
| 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | -0.016014 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.035376 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016014 |
|
||
| 1 2 3 1 | 34 2 1 5 | 171 94 | 20910 | 0.017618 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.017618 |
|
||
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | 0.012495 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.035376 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016014 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.017618 |
|
||
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | -0.014637 |
|
||
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | -0.012495 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.013227 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.035376 |
|
||
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.015858 |
|
||
| 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | -0.016014 |
|
||
| 3 1 1 2 | 2 35 5 2 | 94 193 | 42910 | 0.017618 |
|
||
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.034570 |
|
||
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.010467 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.009695 |
|
||
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.013616 |
|
||
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.010568 |
|
||
| 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | -0.010582 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.034570 |
|
||
| 1 1 3 2 | 32 23 1 2 | 169 181 | 40309 | 0.010582 |
|
||
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.034570 |
|
||
| 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | 0.010582 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.010467 |
|
||
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.010467 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.009695 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.009695 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.013616 |
|
||
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.013616 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.034570 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.010467 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.009695 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.013616 |
|
||
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.010568 |
|
||
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.010568 |
|
||
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.010568 |
|
||
| 1 1 3 2 | 22 33 1 2 | 159 191 | 42529 | 0.010582 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.010970 |
|
||
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.012132 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.040384 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.019662 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.011194 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.021457 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009397 |
|
||
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.012280 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | 0.010970 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.027774 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.014065 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.011493 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.011291 |
|
||
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | 0.010722 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.016332 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.009645 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.022724 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011892 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.017242 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.041973 |
|
||
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.009969 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.018603 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.016332 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.009991 |
|
||
| 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | 0.010059 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.022724 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011892 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.010970 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.017242 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.012156 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.018273 |
|
||
| 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | -0.011049 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.022724 |
|
||
| 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | 0.010679 |
|
||
| 2 1 3 1 | 14 37 2 4 | 138 166 | 74122 | -0.011892 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.025470 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.009969 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.013747 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.016332 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.016332 |
|
||
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.012132 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.017242 |
|
||
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.012156 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.017242 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 263 | 88244 | -0.011892 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.040385 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.019662 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.011194 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.021457 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009397 |
|
||
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.012280 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.010970 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.018603 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.016332 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.009991 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.027774 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.014066 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.011493 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.016332 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.016332 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.009645 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.025470 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.009969 |
|
||
| 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | -0.010059 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.018273 |
|
||
| 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | 0.011049 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.022725 |
|
||
| 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | -0.010679 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.013747 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.016332 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.041973 |
|
||
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.009969 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.011291 |
|
||
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | -0.010722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9426
|
||
|
||
Printed all single excitations greater than 0.194532
|
||
|
||
Printed all double excitations greater than 0.009290
|
||
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= 0.542653
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.497329 13.533000
|
||
2 0.499544 13.593277
|
||
3 0.542653 14.766345
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.924619265146191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3083 %
|
||
|
||
Double Excitation Contribution : 5.6917 %
|
||
|
||
||T1||/||T2|| : 4.0706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.666920 |
|
||
| 3 2 | 1 2 | 79 | | 0.666920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.051303 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061889 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053260 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.051303 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053260 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9530
|
||
|
||
Printed all single excitations greater than 0.194225
|
||
|
||
Printed all double excitations greater than 0.047715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4999 %
|
||
|
||
Double Excitation Contribution : 5.5001 %
|
||
|
||
||T1||/||T2|| : 4.1450
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.658806 |
|
||
| 3 2 | 1 2 | 79 | | 0.658806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.051842 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050113 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.050113 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.051842 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.050113 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9399
|
||
|
||
Printed all single excitations greater than 0.194422
|
||
|
||
Printed all double excitations greater than 0.046905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6064 %
|
||
|
||
Double Excitation Contribution : 5.3936 %
|
||
|
||
||T1||/||T2|| : 4.1881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.651284 |
|
||
| 3 2 | 2 2 | 80 | | -0.651281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010270 |
|
||
| 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | 0.009796 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010318 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010270 |
|
||
| 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | -0.009796 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010318 |
|
||
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | 0.014637 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.013227 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.035376 |
|
||
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.015858 |
|
||
| 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | -0.016014 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.035376 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016014 |
|
||
| 1 2 3 1 | 34 2 1 5 | 171 94 | 20910 | 0.017618 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.017618 |
|
||
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | 0.012495 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.035376 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016014 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.017618 |
|
||
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | -0.014637 |
|
||
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | -0.012495 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.013227 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.035376 |
|
||
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.015858 |
|
||
| 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | -0.016014 |
|
||
| 3 1 1 2 | 2 35 5 2 | 94 193 | 42910 | 0.017618 |
|
||
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.034570 |
|
||
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.010467 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.009695 |
|
||
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.013616 |
|
||
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.010568 |
|
||
| 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | -0.010582 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.034570 |
|
||
| 1 1 3 2 | 32 23 1 2 | 169 181 | 40309 | 0.010582 |
|
||
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.034570 |
|
||
| 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | 0.010582 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.010467 |
|
||
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.010467 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.009695 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.009695 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.013616 |
|
||
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.013616 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.034570 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.010467 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.009695 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.013616 |
|
||
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.010568 |
|
||
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.010568 |
|
||
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.010568 |
|
||
| 1 1 3 2 | 22 33 1 2 | 159 191 | 42529 | 0.010582 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.010970 |
|
||
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.012132 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.040385 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.019662 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.011194 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.021457 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009397 |
|
||
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.012280 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | 0.010970 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.027774 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.014066 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.011493 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.011291 |
|
||
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | 0.010722 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.016332 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.009645 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.022725 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011892 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.017242 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.041973 |
|
||
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.009969 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.018603 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.016332 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.009991 |
|
||
| 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | 0.010059 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.022724 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011892 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.010970 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.017242 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.012156 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.018273 |
|
||
| 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | -0.011049 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.022724 |
|
||
| 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | 0.010679 |
|
||
| 2 1 3 1 | 14 37 2 4 | 138 166 | 74122 | -0.011892 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.025470 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.009969 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.013747 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.016332 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.016332 |
|
||
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.012132 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.017242 |
|
||
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.012156 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.017242 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 263 | 88244 | -0.011892 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.040385 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.019662 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.011194 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.021457 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009397 |
|
||
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.012280 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.010970 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.018603 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.016332 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.009991 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.027774 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.014066 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.011493 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.016332 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.016332 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.009645 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.025470 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.009969 |
|
||
| 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | -0.010059 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.018273 |
|
||
| 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | 0.011049 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.022725 |
|
||
| 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | -0.010679 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.013747 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.016332 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.041973 |
|
||
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.009969 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.011291 |
|
||
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | -0.010722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9426
|
||
|
||
Printed all single excitations greater than 0.194532
|
||
|
||
Printed all double excitations greater than 0.009290
|
||
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= 0.499544
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.497381 13.534413
|
||
2 0.499586 13.594439
|
||
|
||
Converged root to diff. -0.000043 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.967686016875859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3362 %
|
||
|
||
Double Excitation Contribution : 5.6638 %
|
||
|
||
||T1||/||T2|| : 4.0812
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.667053 |
|
||
| 3 2 | 1 2 | 79 | | 0.667053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.051029 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061744 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053096 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.051029 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053096 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
Printed all single excitations greater than 0.194254
|
||
|
||
Printed all double excitations greater than 0.047598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5239 %
|
||
|
||
Double Excitation Contribution : 5.4761 %
|
||
|
||
||T1||/||T2|| : 4.1547
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.658896 |
|
||
| 3 2 | 1 2 | 79 | | 0.658896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.051599 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.049943 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.049943 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.051599 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.049943 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.049943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9400
|
||
|
||
Printed all single excitations greater than 0.194447
|
||
|
||
Printed all double excitations greater than 0.046802
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.497381
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.497381 13.534438
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.969891034265572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3362 %
|
||
|
||
Double Excitation Contribution : 5.6638 %
|
||
|
||
||T1||/||T2|| : 4.0812
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.667053 |
|
||
| 3 2 | 1 2 | 79 | | 0.667053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.051029 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061744 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053096 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.051029 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053096 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
Printed all single excitations greater than 0.194254
|
||
|
||
Printed all double excitations greater than 0.047598
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
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= 0.524030
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4846924683 13.1891529786
|
||
2 0.5009181719 13.6306768337
|
||
3 0.5228967199 14.2287435473
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.982580020769205
|
||
@@ 4 2 -459.966354317156743
|
||
@@ 4 3 -459.944375769169994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5030 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3065 % / 1.1905 %
|
||
|
||
||T1||/||T2|| : 8.1117
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.664917 |
|
||
| 2 3 | 2 2 | 126 | | -0.208320 |
|
||
| 3 2 | 1 2 | 79 | | 0.664917 |
|
||
| 3 2 | 2 2 | 80 | | -0.208320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.026490 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.026490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198497
|
||
|
||
|
||
Printed all double excitations greater than 0.024470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6307 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2321 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3258 % / 1.4422 %
|
||
|
||
||T1||/||T2|| : 7.4541
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.676218 |
|
||
| 3 2 | 1 2 | 79 | | -0.676218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030203 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030203 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
|
||
Printed all single excitations greater than 0.198224
|
||
|
||
|
||
Printed all double excitations greater than 0.026593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6065 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2437 % / 1.1498 %
|
||
|
||
||T1||/||T2|| : 8.4119
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.209803 |
|
||
| 2 3 | 2 2 | 126 | | 0.652621 |
|
||
| 3 2 | 1 2 | 79 | | 0.209803 |
|
||
| 3 2 | 2 2 | 80 | | 0.652621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005427 |
|
||
| 3 2 1 1 | 3 2 5 4 | 95 71 | (-) 15705 | 0.004818 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005170 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005427 |
|
||
| 3 2 1 1 | 2 3 4 5 | 71 95 | (-) 21033 | -0.004818 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005170 |
|
||
| 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | 0.004785 |
|
||
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.004775 |
|
||
| 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | 0.005431 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004960 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.010056 |
|
||
| 1 2 3 1 | 32 2 1 4 | 169 71 | (-) 15779 | -0.006593 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.006014 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.017726 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008137 |
|
||
| 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | -0.004855 |
|
||
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.013034 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.005178 |
|
||
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.005551 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008343 |
|
||
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.009872 |
|
||
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.004775 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.006014 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.017726 |
|
||
| 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | 0.004855 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008137 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008343 |
|
||
| 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | -0.004785 |
|
||
| 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | -0.005431 |
|
||
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.013034 |
|
||
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.009872 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004960 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005178 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.010056 |
|
||
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.005551 |
|
||
| 3 1 1 2 | 2 33 4 2 | 71 191 | (-) 42441 | -0.006593 |
|
||
| 1 1 3 2 | 34 12 1 1 | 171 127 | (-) 28269 | 0.005384 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004724 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.020022 |
|
||
| 1 1 3 2 | 32 23 1 2 | 169 181 | (-) 40309 | -0.005850 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.005765 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.005271 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.007781 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005229 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.020022 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.005765 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.007211 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.005271 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.007781 |
|
||
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.005390 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004724 |
|
||
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005313 |
|
||
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.005390 |
|
||
| 1 1 3 2 | 22 33 1 2 | 159 191 | (-) 42529 | -0.005850 |
|
||
| 1 1 3 2 | 33 35 2 2 | 213 193 | (-) 43029 | 0.005384 |
|
||
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.005185 |
|
||
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.006507 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.016929 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.019218 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.007733 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.009428 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.005508 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007714 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.010472 |
|
||
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | 0.006103 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.005443 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.006349 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.013062 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.006652 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.005343 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.008846 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.019699 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.008246 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005829 |
|
||
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | 0.005154 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.007620 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006971 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.009248 |
|
||
| 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.005739 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006662 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.011823 |
|
||
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | 0.005366 |
|
||
| 2 1 3 1 | 14 37 2 4 | 138 166 | (-) 74122 | -0.005927 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.012880 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006936 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008335 |
|
||
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.005185 |
|
||
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.006507 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.007620 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.008846 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 263 | (-) 88244 | 0.005927 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.016929 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.019218 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.007733 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.009428 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.005508 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007714 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.010472 |
|
||
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | 0.006103 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.005443 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.008246 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005829 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.006349 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.013062 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.006652 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.005343 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006971 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.012880 |
|
||
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | 0.005154 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.009248 |
|
||
| 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.005739 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006662 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.011823 |
|
||
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | 0.005366 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006936 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008335 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.019699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.198602
|
||
|
||
|
||
Printed all double excitations greater than 0.004722
|
||
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= 0.522897
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.484691 13.189116
|
||
2 0.500917 13.630636
|
||
3 0.522896 14.228720
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.944376630042996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5030 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3065 % / 1.1905 %
|
||
|
||
||T1||/||T2|| : 8.1117
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.664917 |
|
||
| 2 3 | 2 2 | 126 | | -0.208323 |
|
||
| 3 2 | 1 2 | 79 | | 0.664917 |
|
||
| 3 2 | 2 2 | 80 | | -0.208323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.026490 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.026490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198497
|
||
|
||
|
||
Printed all double excitations greater than 0.024470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2321 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3258 % / 1.4422 %
|
||
|
||
||T1||/||T2|| : 7.4541
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.676218 |
|
||
| 3 2 | 1 2 | 79 | | -0.676218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030203 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030203 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
|
||
Printed all single excitations greater than 0.198224
|
||
|
||
|
||
Printed all double excitations greater than 0.026593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6065 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2437 % / 1.1498 %
|
||
|
||
||T1||/||T2|| : 8.4119
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.209803 |
|
||
| 2 3 | 2 2 | 126 | | 0.652621 |
|
||
| 3 2 | 1 2 | 79 | | 0.209803 |
|
||
| 3 2 | 2 2 | 80 | | 0.652621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005427 |
|
||
| 3 2 1 1 | 3 2 5 4 | 95 71 | (-) 15705 | 0.004818 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005170 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005427 |
|
||
| 3 2 1 1 | 2 3 4 5 | 71 95 | (-) 21033 | -0.004818 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005170 |
|
||
| 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | 0.004785 |
|
||
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.004775 |
|
||
| 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | 0.005431 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004960 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.010056 |
|
||
| 1 2 3 1 | 32 2 1 4 | 169 71 | (-) 15779 | -0.006593 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.006014 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.017726 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008137 |
|
||
| 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | -0.004855 |
|
||
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.013034 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.005178 |
|
||
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.005551 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008343 |
|
||
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.009872 |
|
||
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.004775 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.006014 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.017726 |
|
||
| 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | 0.004855 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008137 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008343 |
|
||
| 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | -0.004785 |
|
||
| 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | -0.005431 |
|
||
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.013034 |
|
||
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.009872 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004960 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005178 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.010056 |
|
||
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.005551 |
|
||
| 3 1 1 2 | 2 33 4 2 | 71 191 | (-) 42441 | -0.006593 |
|
||
| 1 1 3 2 | 34 12 1 1 | 171 127 | (-) 28269 | 0.005384 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004724 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.020022 |
|
||
| 1 1 3 2 | 32 23 1 2 | 169 181 | (-) 40309 | -0.005850 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.005765 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.005271 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.007781 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005229 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.020022 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.005765 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.007211 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.005271 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.007781 |
|
||
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.005390 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004724 |
|
||
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005313 |
|
||
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.005390 |
|
||
| 1 1 3 2 | 22 33 1 2 | 159 191 | (-) 42529 | -0.005850 |
|
||
| 1 1 3 2 | 33 35 2 2 | 213 193 | (-) 43029 | 0.005384 |
|
||
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.005185 |
|
||
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.006507 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.016929 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.019218 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.007733 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.009428 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.005508 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007714 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.010472 |
|
||
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | 0.006103 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.005443 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.006349 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.013062 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.006652 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.005343 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.008846 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.019699 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.008246 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005829 |
|
||
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | 0.005154 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.007620 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006971 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.009248 |
|
||
| 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.005739 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006662 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.011823 |
|
||
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | 0.005366 |
|
||
| 2 1 3 1 | 14 37 2 4 | 138 166 | (-) 74122 | -0.005927 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.012880 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006936 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008335 |
|
||
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.005185 |
|
||
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.006507 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.007620 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.008846 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 263 | (-) 88244 | 0.005927 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.016929 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.019218 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.007733 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.009428 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.005508 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007714 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.010472 |
|
||
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | 0.006103 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.005443 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.008246 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005829 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.006349 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.013062 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.006652 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.005343 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006971 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.012880 |
|
||
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | 0.005154 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.009248 |
|
||
| 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.005739 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006662 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.011823 |
|
||
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | 0.005366 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006936 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008335 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.019699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.198602
|
||
|
||
|
||
Printed all double excitations greater than 0.004722
|
||
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= 0.500917
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.484710 13.189633
|
||
2 0.500942 13.631323
|
||
|
||
Converged root to diff. -0.000025 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.966330582162016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5061 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3057 % / 1.1882 %
|
||
|
||
||T1||/||T2|| : 8.1203
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.664926 |
|
||
| 2 3 | 2 2 | 126 | | -0.208337 |
|
||
| 3 2 | 1 2 | 79 | | 0.664926 |
|
||
| 3 2 | 2 2 | 80 | | -0.208337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.026443 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.026443 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198500
|
||
|
||
|
||
Printed all double excitations greater than 0.024445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2361 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3249 % / 1.4390 %
|
||
|
||
||T1||/||T2|| : 7.4628
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.676230 |
|
||
| 3 2 | 1 2 | 79 | | -0.676230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030161 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
|
||
Printed all single excitations greater than 0.198228
|
||
|
||
|
||
Printed all double excitations greater than 0.026562
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.484710
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.484727 13.190085
|
||
|
||
Converged root to diff. -0.000017 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.982545766657211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5089 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3050 % / 1.1861 %
|
||
|
||
||T1||/||T2|| : 8.1281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.664935 |
|
||
| 2 3 | 2 2 | 126 | | -0.208342 |
|
||
| 3 2 | 1 2 | 79 | | 0.664935 |
|
||
| 3 2 | 2 2 | 80 | | -0.208342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.026394 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.026394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198503
|
||
|
||
|
||
Printed all double excitations greater than 0.024422
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -460.0810643664
|
||
Total MP2 energy: -460.4388385343
|
||
Total CC2 energy: -460.4403926117
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3877154 | 10.55027 | 85093.690 | 96.91 |
|
||
| ^1A1 | 2 | 0.5026440 | 13.67764 | 110317.595 | 97.05 |
|
||
| ^1A1 | 3 | 0.5377201 | 14.63211 | 118015.923 | 96.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2557557 | 6.95947 | 56131.893 | 99.45 |
|
||
| ^3A1 | 2 | 0.4691063 | 12.76503 | 102956.933 | 99.18 |
|
||
| ^3A1 | 3 | 0.4888014 | 13.30096 | 107279.509 | 99.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2212531 | 6.02060 | 48559.437 | 95.82 |
|
||
| ^1B1 | 2 | 0.4261363 | 11.59576 | 93526.099 | 95.92 |
|
||
| ^1B1 | 3 | 0.4683159 | 12.74352 | 102783.448 | 96.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2008297 | 5.46485 | 44077.023 | 98.93 |
|
||
| ^3B1 | 2 | 0.4089327 | 11.12763 | 89750.359 | 98.84 |
|
||
| ^3B1 | 3 | 0.4594273 | 12.50165 | 100832.633 | 98.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2212531 | 6.02060 | 48559.437 | 95.82 |
|
||
| ^1B2 | 2 | 0.4261363 | 11.59576 | 93526.099 | 95.92 |
|
||
| ^1B2 | 3 | 0.4683159 | 12.74352 | 102783.448 | 96.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2008297 | 5.46485 | 44077.023 | 98.93 |
|
||
| ^3B2 | 2 | 0.4089327 | 11.12763 | 89750.359 | 98.84 |
|
||
| ^3B2 | 3 | 0.4594273 | 12.50165 | 100832.633 | 98.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5026438 | 13.67763 | 110317.565 | 96.56 |
|
||
| ^1A2 | 2 | 0.5050652 | 13.74352 | 110848.996 | 96.71 |
|
||
| ^1A2 | 3 | 0.5492782 | 14.94662 | 120552.626 | 96.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4888005 | 13.30094 | 107279.311 | 99.03 |
|
||
| ^3A2 | 2 | 0.5064714 | 13.78179 | 111157.633 | 98.89 |
|
||
| ^3A2 | 3 | 0.5275886 | 14.35642 | 115792.307 | 99.14 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -460.0526772266
|
||
2 ^1A1 -459.9377486606
|
||
3 ^1A1 -459.9026724956
|
||
1 ^3A1 -460.1846368881
|
||
2 ^3A1 -459.9712863027
|
||
3 ^3A1 -459.9515911974
|
||
1 ^1B1 -460.2191395330
|
||
2 ^1B1 -460.0142563463
|
||
3 ^1B1 -459.9720767601
|
||
1 ^3B1 -460.2395629153
|
||
2 ^3B1 -460.0314598827
|
||
3 ^3B1 -459.9809653254
|
||
1 ^1B2 -460.2191395330
|
||
2 ^1B2 -460.0142563463
|
||
3 ^1B2 -459.9720767601
|
||
1 ^3B2 -460.2395629153
|
||
2 ^3B2 -460.0314598827
|
||
3 ^3B2 -459.9809653254
|
||
1 ^1A2 -459.9377487949
|
||
2 ^1A2 -459.9353274170
|
||
3 ^1A2 -459.8911144269
|
||
1 ^3A2 -459.9515921027
|
||
2 ^3A2 -459.9339211648
|
||
3 ^3A2 -459.9128040385
|
||
|
||
|
||
Total SCF energy: -460.0810643664
|
||
Total RSTAR energy: -460.4403926117
|
||
Total CCSD energy: -460.4549181011
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3855257 | 10.49069 | 84613.112 | 95.26 |
|
||
| ^1A1 | 2 | 0.4996903 | 13.59726 | 109669.342 | 96.07 |
|
||
| ^1A1 | 3 | 0.5359375 | 14.58360 | 117624.683 | 95.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2539576 | 6.91054 | 55737.259 | 99.26 |
|
||
| ^3A1 | 2 | 0.4670615 | 12.70939 | 102508.142 | 99.00 |
|
||
| ^3A1 | 3 | 0.4864091 | 13.23586 | 106754.450 | 98.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2159177 | 5.87542 | 47388.461 | 93.04 |
|
||
| ^1B1 | 2 | 0.4248557 | 11.56091 | 93245.038 | 94.90 |
|
||
| ^1B1 | 3 | 0.4678581 | 12.73107 | 102682.989 | 95.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1975157 | 5.37468 | 43349.694 | 98.40 |
|
||
| ^3B1 | 2 | 0.4076060 | 11.09152 | 89459.182 | 98.66 |
|
||
| ^3B1 | 3 | 0.4593624 | 12.49989 | 100818.398 | 98.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2159177 | 5.87542 | 47388.461 | 93.04 |
|
||
| ^1B2 | 2 | 0.4248557 | 11.56091 | 93245.038 | 94.90 |
|
||
| ^1B2 | 3 | 0.4678581 | 12.73107 | 102682.989 | 95.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1975157 | 5.37468 | 43349.694 | 98.40 |
|
||
| ^3B2 | 2 | 0.4076060 | 11.09152 | 89459.182 | 98.66 |
|
||
| ^3B2 | 3 | 0.4593624 | 12.49989 | 100818.398 | 98.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4996901 | 13.59726 | 109669.299 | 95.50 |
|
||
| ^1A2 | 2 | 0.5018757 | 13.65673 | 110148.974 | 95.67 |
|
||
| ^1A2 | 3 | 0.5444361 | 14.81486 | 119489.919 | 95.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4864097 | 13.23588 | 106754.578 | 98.83 |
|
||
| ^3A2 | 2 | 0.5029575 | 13.68617 | 110386.409 | 98.65 |
|
||
| ^3A2 | 3 | 0.5240301 | 14.25959 | 115011.318 | 98.90 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -460.0693923911
|
||
2 ^1A1 -459.9552278072
|
||
3 ^1A1 -459.9189806084
|
||
1 ^3A1 -460.2009604597
|
||
2 ^3A1 -459.9878566350
|
||
3 ^3A1 -459.9685090330
|
||
1 ^1B1 -460.2390003853
|
||
2 ^1B1 -460.0300624416
|
||
3 ^1B1 -459.9870599744
|
||
1 ^3B1 -460.2574023620
|
||
2 ^3B1 -460.0473120706
|
||
3 ^3B1 -459.9955556740
|
||
1 ^1B2 -460.2390003853
|
||
2 ^1B2 -460.0300624416
|
||
3 ^1B2 -459.9870599744
|
||
1 ^3B2 -460.2574023620
|
||
2 ^3B2 -460.0473120706
|
||
3 ^3B2 -459.9955556740
|
||
1 ^1A2 -459.9552280017
|
||
2 ^1A2 -459.9530424410
|
||
3 ^1A2 -459.9104819650
|
||
1 ^3A2 -459.9685084511
|
||
2 ^3A2 -459.9519606090
|
||
3 ^3A2 -459.9308879752
|
||
|
||
|
||
Total SCF energy: -460.0810643664
|
||
Total RSTAR energy: -460.4549181011
|
||
Total CC3 energy: -460.4672724891
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3821298 | 10.39828 | 83867.791 | 94.24 |
|
||
| ^1A1 | 2 | 0.4973823 | 13.53446 | 109162.795 | 95.06 |
|
||
| ^1A1 | 3 | 0.5329481 | 14.50226 | 116968.587 | 93.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2549116 | 6.93650 | 55946.635 | 99.14 |
|
||
| ^3A1 | 2 | 0.4660066 | 12.68069 | 102276.635 | 98.74 |
|
||
| ^3A1 | 3 | 0.4847215 | 13.18994 | 106384.061 | 98.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2108330 | 5.73706 | 46272.505 | 91.18 |
|
||
| ^1B1 | 2 | 0.4216156 | 11.47274 | 92533.925 | 93.41 |
|
||
| ^1B1 | 3 | 0.4649345 | 12.65151 | 102041.330 | 94.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1941899 | 5.28418 | 42619.764 | 97.98 |
|
||
| ^3B1 | 2 | 0.4054190 | 11.03201 | 88979.181 | 98.23 |
|
||
| ^3B1 | 3 | 0.4567782 | 12.42957 | 100251.227 | 98.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2108330 | 5.73706 | 46272.505 | 91.18 |
|
||
| ^1B2 | 2 | 0.4216156 | 11.47274 | 92533.925 | 93.41 |
|
||
| ^1B2 | 3 | 0.4649345 | 12.65151 | 102041.330 | 94.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1941899 | 5.28418 | 42619.764 | 97.98 |
|
||
| ^3B2 | 2 | 0.4054190 | 11.03201 | 88979.181 | 98.23 |
|
||
| ^3B2 | 3 | 0.4567782 | 12.42957 | 100251.227 | 98.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4973815 | 13.53444 | 109162.610 | 94.34 |
|
||
| ^1A2 | 2 | 0.4995865 | 13.59444 | 109646.556 | 94.52 |
|
||
| ^1A2 | 3 | 0.5426532 | 14.76635 | 119098.615 | 94.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4847267 | 13.19009 | 106385.218 | 98.51 |
|
||
| ^3A2 | 2 | 0.5009419 | 13.63132 | 109944.039 | 98.24 |
|
||
| ^3A2 | 3 | 0.5228959 | 14.22872 | 114762.375 | 98.61 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -460.0851427118
|
||
2 ^1A1 -459.9698901923
|
||
3 ^1A1 -459.9343243890
|
||
1 ^3A1 -460.2123608609
|
||
2 ^3A1 -460.0012658485
|
||
3 ^3A1 -459.9825510389
|
||
1 ^1B1 -460.2564394421
|
||
2 ^1B1 -460.0456569011
|
||
3 ^1B1 -460.0023379746
|
||
1 ^3B1 -460.2730825523
|
||
2 ^3B1 -460.0618535081
|
||
3 ^3B1 -460.0104942838
|
||
1 ^1B2 -460.2564394421
|
||
2 ^1B2 -460.0456569011
|
||
3 ^1B2 -460.0023379746
|
||
1 ^3B2 -460.2730825523
|
||
2 ^3B2 -460.0618535081
|
||
3 ^3B2 -460.0104942838
|
||
1 ^1A2 -459.9698910343
|
||
2 ^1A2 -459.9676860169
|
||
3 ^1A2 -459.9246192651
|
||
1 ^3A2 -459.9825457667
|
||
2 ^3A2 -459.9663305822
|
||
3 ^3A2 -459.9443766300
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 52280.762 24601.540
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 02:12:18 2020
|
||
Host name : nazare086.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 14 hours 31 minutes 25 seconds
|
||
Total wall time used in DALTON: 6 hours 50 minutes 3 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 02:12:18 2020
|
||
Host name : nazare086.cluster
|