16888 lines
752 KiB
Plaintext
16888 lines
752 KiB
Plaintext
|
||
|
||
************************************************************************
|
||
*************** Dalton - An Electronic Structure Program ***************
|
||
************************************************************************
|
||
|
||
This is output from DALTON release Dalton2017.alpha (2017)
|
||
( Web site: http://daltonprogram.org )
|
||
|
||
----------------------------------------------------------------------------
|
||
|
||
NOTE:
|
||
|
||
Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
||
The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
||
See the home page "http://daltonprogram.org" for further information.
|
||
|
||
If results obtained with this code are published,
|
||
the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
|
||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
|
||
P. Dahle, E. K. Dalskov, U. Ekstroem,
|
||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
|
||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
|
||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
|
||
P. Joergensen, J. Kauczor, S. Kirpekar,
|
||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
|
||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
|
||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
|
||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
|
||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
|
||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
|
||
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
|
||
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
|
||
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
|
||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
|
||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
|
||
and H. Agren,
|
||
"The Dalton quantum chemistry program system",
|
||
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
|
||
|
||
and
|
||
|
||
Dalton, a Molecular Electronic Structure Program,
|
||
Release Dalton2017.alpha (2017), see http://daltonprogram.org
|
||
----------------------------------------------------------------------------
|
||
|
||
Authors in alphabetical order (major contribution(s) in parenthesis):
|
||
|
||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
|
||
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
|
||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
|
||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
|
||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
|
||
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
|
||
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
|
||
Ove Christiansen, Aarhus University, Denmark (CC module)
|
||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
|
||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
|
||
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
|
||
Paal Dahle, University of Oslo, Norway (Parallelization)
|
||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
|
||
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
|
||
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
|
||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
|
||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
|
||
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
|
||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
|
||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
|
||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
|
||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
|
||
Kasper Hald, Aarhus University, Denmark (CC module)
|
||
Asger Halkier, Aarhus University, Denmark (CC module)
|
||
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
|
||
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
|
||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
|
||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
|
||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
|
||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
|
||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
|
||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
|
||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
|
||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
|
||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
|
||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
|
||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
|
||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
|
||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
|
||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
|
||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
|
||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
|
||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
|
||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
|
||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
|
||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
|
||
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
|
||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
|
||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
|
||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
|
||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
|
||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
|
||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
|
||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Anders Osted, Copenhagen University, Denmark (QM/MM)
|
||
Martin J. Packer, University of Sheffield, UK (SOPPA)
|
||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
|
||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
|
||
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
|
||
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
|
||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
|
||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
|
||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
|
||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
|
||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
|
||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
|
||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
|
||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
|
||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
|
||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
|
||
David P. Tew, University of Bristol, England (CCSD(R12))
|
||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
|
||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
|
||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
|
||
--------------------------------------------------------------------------------
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:02:44 2019
|
||
Host name : nazare024.cluster
|
||
|
||
* Work memory size : 6400000000 = 47.684 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC
|
||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
|
||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
|
||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
|
||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
|
||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
|
||
**INTEGRALS
|
||
.DIPLEN
|
||
.DEROVL
|
||
.DERHAM
|
||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
.FREEZE
|
||
2 0
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3 3 3 3 3
|
||
3 3 3 3 3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVDZ
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
AtomTypes=1 Charge=0 Cartesian
|
||
Charge=7.0 Atoms=2
|
||
N 0.0000000 0.0000000000 0.000
|
||
N 0.00000000 0.0000000000 1.200
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
|
||
*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
|
||
|
||
|
||
The two title cards from your ".mol" input:
|
||
------------------------------------------------------------------------
|
||
1: N2/Scan
|
||
2: Dalton Run w/o symmetry
|
||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
|
||
--------------------
|
||
Nuclear charge: 7.00000
|
||
Number of symmetry independent centers: 2
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 7 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
||
@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
||
Symmetry class found: D(oo,h)
|
||
|
||
Symmetry Independent Centres
|
||
----------------------------
|
||
7 : 0.00000000 0.00000000 0.60000000 Isotope 1
|
||
|
||
The following elements were found: X Y Z
|
||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
||
@ Full point group is: D(oo,h)
|
||
@ Represented as: D2h
|
||
|
||
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
|
||
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
Reflection in the xy-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
|
||
-----+----------------------------------------
|
||
E | E C2z C2y C2x i Oxy Oxz Oyz
|
||
C2z | C2z E C2x C2y Oxy i Oyz Oxz
|
||
C2y | C2y C2x E C2z Oxz Oyz i Oxy
|
||
C2x | C2x C2y C2z E Oyz Oxz Oxy i
|
||
i | i Oxy Oxz Oyz E C2z C2y C2x
|
||
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
|
||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
|
||
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
|
||
-----+----------------------------------------
|
||
Ag | 1 1 1 1 1 1 1 1
|
||
B3u | 1 -1 -1 1 -1 1 1 -1
|
||
B2u | 1 -1 1 -1 -1 1 -1 1
|
||
B1g | 1 1 -1 -1 1 1 -1 -1
|
||
B1u | 1 1 -1 -1 -1 -1 1 1
|
||
B2g | 1 -1 1 -1 1 -1 1 -1
|
||
B3g | 1 -1 -1 1 1 -1 -1 1
|
||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
|
||
-----+----------------------------------------
|
||
Ag | Ag B3u B2u B1g B1u B2g B3g Au
|
||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 54 30
|
||
----------------------------------------------------------------------
|
||
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
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.6000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 0.635013 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 0.635013
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 2.823307 0.000000 1.000000 0.000000
|
||
IC 2.823307 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 179002.48 MHz ( 5.970880 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 40.833333333333 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N pz 11 - 12
|
||
5 N pz 17 - 18
|
||
6 N dxx 19 + 20
|
||
7 N dyy 25 + 26
|
||
8 N dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 N px 7 + 8
|
||
10 N px 13 + 14
|
||
11 N dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 N py 9 + 10
|
||
13 N py 15 + 16
|
||
14 N dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 N dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 N s 1 - 2
|
||
17 N s 3 - 4
|
||
18 N s 5 - 6
|
||
19 N pz 11 + 12
|
||
20 N pz 17 + 18
|
||
21 N dxx 19 - 20
|
||
22 N dyy 25 - 26
|
||
23 N dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 N px 7 - 8
|
||
25 N px 13 - 14
|
||
26 N dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 N py 9 - 10
|
||
28 N py 15 - 16
|
||
29 N dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 N dxy 21 - 22
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(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
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
|
||
HERMIT - Megabytes written: 0.179
|
||
|
||
Total CPU time used in HERMIT: 0.05 seconds
|
||
Total wall time used in HERMIT: 0.03 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-16.032202 -1.436951 -0.278945
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.759266
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.759266
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.709342 -0.763973 -0.056188
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.258134
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.258134
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:02:44 2019
|
||
Host name : nazare024.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/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 EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ 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 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
|
||
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -105.784654699 4.60D+00 -1.06D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.944872
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -106.679292164 1.05D+00 -8.95D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.901272
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -106.724327492 2.02D-01 -4.50D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.913656
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -106.727778279 3.13D-02 -3.45D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.914341
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -106.727879870 2.95D-03 -1.02D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.914355
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -106.727880786 2.95D-04 -9.16D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.914358
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -106.727880794 1.98D-05 -7.92D-09 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.914358
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -106.727880794 8.36D-07 -2.45D-11 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 8 iterations !
|
||
@ Converged SCF energy, gradient: -106.727880794364 8.36D-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 : 14
|
||
Orbital occupations : 3 1 1 0 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -15.79464483 -1.63597773 -0.64339635 0.71225170 0.87477178
|
||
1.68323027 2.97240124 3.86359134
|
||
|
||
2 B3u -0.94775727 0.67181824 2.56806051
|
||
|
||
3 B2u -0.94775727 0.67181824 2.56806051
|
||
|
||
4 B1g 1.68323027
|
||
|
||
5 B1u -15.61441956 -0.59464512 0.62212140 1.63907056 2.50841294
|
||
2.70784032 4.83422416 8.96030953
|
||
|
||
6 B2g 0.46394721 1.29180887 3.99050374
|
||
|
||
7 B3g 0.46394721 1.29180887 3.99050374
|
||
|
||
8 Au 2.70784032
|
||
|
||
E(LUMO) : 0.46394721 au (symmetry 6)
|
||
- E(HOMO) : -0.59464512 au (symmetry 5)
|
||
------------------------------------------
|
||
gap : 1.05859233 au
|
||
|
||
NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS
|
||
|
||
Largest off-diagonal Fock matrix element is 9.91D-04
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.022 0.006
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -106.727880794364
|
||
@ Nuclear repulsion: 40.833333333333
|
||
@ Electronic energy: -147.561214127697
|
||
|
||
@ Final gradient norm: 0.000000836459
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:02:44 2019
|
||
Host name : nazare024.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.6931 -0.1635 0.1097 0.0771 -0.2448 -0.0000 0.7199
|
||
2 N :s -0.0113 0.4915 0.3602 0.2845 -1.1549 -0.0000 1.5596
|
||
3 N :s 0.0106 -0.1636 0.1477 0.1295 1.7384 0.0000 -1.4311
|
||
4 N :pz -0.0219 -0.5113 0.7978 -0.5186 -0.2705 -0.0000 0.3701
|
||
5 N :pz 0.0080 0.2180 -0.1637 1.7712 -0.1703 -0.0000 0.9181
|
||
6 N :dxx -0.0026 -0.0023 0.0042 -0.0001 -0.1195 -0.2835 0.3825
|
||
7 N :dyy -0.0026 -0.0023 0.0042 -0.0001 -0.1195 0.2835 0.3825
|
||
8 N :dzz 0.0061 0.0551 -0.0629 -0.0489 -0.2738 -0.0000 -0.5649
|
||
|
||
Orbital 8
|
||
1 N :s 0.9743
|
||
2 N :s 4.3227
|
||
3 N :s -1.8134
|
||
4 N :pz 0.8220
|
||
5 N :pz -0.0731
|
||
6 N :dxx -0.3949
|
||
7 N :dyy -0.3949
|
||
8 N :dzz -1.1321
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.7174 0.6766 0.6591
|
||
2 N :px -0.2227 -0.9248 -0.4431
|
||
3 N :dxz -0.0522 -0.0580 0.7690
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.7174 0.6766 0.6591
|
||
2 N :py -0.2227 -0.9248 -0.4431
|
||
3 N :dyz -0.0522 -0.0580 0.7690
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.5670
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7207 -0.0127 -0.0340 0.5182 0.0084 0.0000 0.1487
|
||
2 N :s 0.0315 0.5253 0.2367 1.9702 -0.3565 0.0000 -1.1441
|
||
3 N :s 0.0058 -0.1793 18.8145 -25.8762 12.2491 -0.0000 -17.5343
|
||
4 N :pz -0.0151 0.3948 0.1446 0.9837 0.2376 -0.0000 0.3603
|
||
5 N :pz 0.0011 0.0806 -6.0875 6.1656 -3.5501 0.0000 4.3867
|
||
6 N :dxx -0.0023 0.0061 -0.0386 0.1259 -0.3585 -0.5302 0.8757
|
||
7 N :dyy -0.0023 0.0061 -0.0386 0.1259 -0.3585 0.5302 0.8757
|
||
8 N :dzz 0.0001 0.0018 0.0169 0.0984 0.3500 0.0000 0.6070
|
||
|
||
Orbital 8
|
||
1 N :s -2.8888
|
||
2 N :s -9.6263
|
||
3 N :s 5.7527
|
||
4 N :pz 4.1939
|
||
5 N :pz -1.8990
|
||
6 N :dxx 0.4067
|
||
7 N :dyy 0.4067
|
||
8 N :dzz -0.4285
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.4431 -0.9396 -2.4955
|
||
2 N :px 1.3630 1.9814 0.3344
|
||
3 N :dxz -0.0162 -0.3756 1.5627
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.4431 -0.9396 -2.4955
|
||
2 N :py 1.3630 1.9814 0.3344
|
||
3 N :dyz -0.0162 -0.3756 1.5627
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 1.0604
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:02:44 2019
|
||
Host name : nazare024.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7946
|
||
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.6144
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -106.9344042546101292
|
||
Iter. 1: Coupled cluster CC2 energy : -106.9343911737258850
|
||
Iter. 2: Coupled cluster CC2 energy : -106.9349899599246072
|
||
Iter. 3: Coupled cluster CC2 energy : -106.9350217079996099
|
||
Iter. 4: Coupled cluster CC2 energy : -106.9350178780979235
|
||
Iter. 5: Coupled cluster CC2 energy : -106.9350180512600730
|
||
Iter. 6: Coupled cluster CC2 energy : -106.9350181033185407
|
||
Iter. 7: Coupled cluster CC2 energy : -106.9350181041505152
|
||
|
||
CC2 energy converged to within 0.10D-07 is -106.935018104151
|
||
Final 2-norm of the CC vector function: 5.28403914D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -106.7278807944
|
||
|
||
Total MP2 energy: -106.9344042546
|
||
|
||
Total CC2 energy: -106.9350181042
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1001
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8760299237 23.8379868345
|
||
2 0.9702224723 26.4010964635
|
||
3 1.0941471609 29.7732587788
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.058988180405322
|
||
@@ 1 2 -105.964795631827826
|
||
@@ 1 3 -105.840870943201494
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5613 %
|
||
|
||
Double Excitation Contribution : 2.4387 %
|
||
|
||
||T1||/||T2|| : 6.3250
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.957640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.045736 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.031288 |
|
||
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.050298 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.045183 |
|
||
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.037024 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.045183 |
|
||
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.037024 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.037193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
Printed all single excitations greater than 0.197546
|
||
|
||
Printed all double excitations greater than 0.031233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4011 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8838 %
|
||
|
||
Double Excitation Contribution : 3.1162 %
|
||
|
||
||T1||/||T2|| : 5.5759
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.946290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.042712 |
|
||
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.035555 |
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.041273 |
|
||
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.043631 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.054753 |
|
||
| 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.041093 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.054753 |
|
||
| 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.041093 |
|
||
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.046580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
Printed all single excitations greater than 0.196859
|
||
|
||
Printed all double excitations greater than 0.035306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1899 %
|
||
|
||
Double Excitation Contribution : 2.8101 %
|
||
|
||
||T1||/||T2|| : 5.8810
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.966656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.039414 |
|
||
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.039414 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.047703 |
|
||
| 1 6 5 2 | 2 2 1 1 | 20 14 | 624 | -0.038811 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.047703 |
|
||
| 1 7 5 3 | 2 2 1 1 | 20 17 | 627 | -0.038811 |
|
||
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.043205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.197170
|
||
|
||
Printed all double excitations greater than 0.033527
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7689698671 20.9247344992
|
||
2 0.9487474950 25.8167326044
|
||
3 1.0115473189 27.5256027408
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.166048237061560
|
||
@@ 1 2 -105.986270609160528
|
||
@@ 1 3 -105.923470785264044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6202 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1117 % / 0.2681 %
|
||
|
||
||T1||/||T2|| : 16.1949
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.463332 |
|
||
| 5 5 | 1 1 | 15 | | 0.860660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.013582 |
|
||
| 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.012356 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.013549 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.013549 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.014753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.199620
|
||
|
||
|
||
Printed all double excitations greater than 0.012326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7730 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3742 % / 0.8527 %
|
||
|
||
||T1||/||T2|| : 8.9723
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.879451 |
|
||
| 5 5 | 1 1 | 15 | | 0.459791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.031752 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.023680 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.023680 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.027976 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.027976 |
|
||
| 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.023732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.198769
|
||
|
||
|
||
Printed all double excitations greater than 0.022154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1330 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2837 % / 0.5833 %
|
||
|
||
||T1||/||T2|| : 10.6930
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.947213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.019132 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.022799 |
|
||
| 1 6 5 2 | 2 2 1 1 | 20 14 | (-) 624 | 0.019105 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.022799 |
|
||
| 1 7 5 3 | 2 2 1 1 | 20 17 | (-) 627 | 0.019105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9483
|
||
|
||
|
||
Printed all single excitations greater than 0.199131
|
||
|
||
|
||
Printed all double excitations greater than 0.018623
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6936771717 18.8759160367
|
||
2 0.8842716701 24.0622561597
|
||
3 1.2613204785 34.3222761535
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.241340932453369
|
||
@@ 2 2 -106.050746434099750
|
||
@@ 2 3 -105.673697625607105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5267 %
|
||
|
||
Double Excitation Contribution : 2.4733 %
|
||
|
||
||T1||/||T2|| : 6.2795
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.979895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.064437 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.040216 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.049200 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.039090 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.046531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.197511
|
||
|
||
Printed all double excitations greater than 0.031453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5357 %
|
||
|
||
Double Excitation Contribution : 2.4643 %
|
||
|
||
||T1||/||T2|| : 6.2912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.982352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.057084 |
|
||
| 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.037426 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.043948 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.046119 |
|
||
| 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.037205 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.046718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.197520
|
||
|
||
Printed all double excitations greater than 0.031396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3676 %
|
||
|
||
Double Excitation Contribution : 2.6324 %
|
||
|
||
||T1||/||T2|| : 6.0818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | 0.981861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.045406 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.058158 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.065365 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.054099 |
|
||
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.034192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.197350
|
||
|
||
Printed all double excitations greater than 0.032449
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5892843081 16.0352417172
|
||
2 0.8566595591 23.3108924000
|
||
3 1.2450752263 33.8802203520
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.345733796030075
|
||
@@ 2 2 -106.078358545044836
|
||
@@ 2 3 -105.689942877892378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4509 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1374 % / 0.4118 %
|
||
|
||
||T1||/||T2|| : 13.4574
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.981078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.017504 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.014931 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.022117 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.018270 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.019646 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.199450
|
||
|
||
|
||
Printed all double excitations greater than 0.014821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2798 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1967 % / 0.5235 %
|
||
|
||
||T1||/||T2|| : 11.7412
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.988534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.018486 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.021459 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.023396 |
|
||
| 8 1 3 5 | 1 3 1 1 | 13 21 | (-) 664 | 0.018250 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.023367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.199279
|
||
|
||
|
||
Printed all double excitations greater than 0.016973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.8802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2591 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1726 % / 0.5682 %
|
||
|
||
||T1||/||T2|| : 11.5748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | 0.985588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | (+) 93 | 0.019864 |
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.022558 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.029010 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.025194 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.025290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.199258
|
||
|
||
|
||
Printed all double excitations greater than 0.017215
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6936771717 18.8759160367
|
||
2 0.8842716701 24.0622561597
|
||
3 1.2613204785 34.3222761535
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.241340932453369
|
||
@@ 3 2 -106.050746434099736
|
||
@@ 3 3 -105.673697625607105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5267 %
|
||
|
||
Double Excitation Contribution : 2.4733 %
|
||
|
||
||T1||/||T2|| : 6.2795
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.979895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.049200 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.039090 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.064437 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.040216 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.046531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.197511
|
||
|
||
Printed all double excitations greater than 0.031453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5357 %
|
||
|
||
Double Excitation Contribution : 2.4643 %
|
||
|
||
||T1||/||T2|| : 6.2912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.982352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.057084 |
|
||
| 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.037205 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.043948 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.046718 |
|
||
| 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.037426 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.046119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.197520
|
||
|
||
Printed all double excitations greater than 0.031396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3676 %
|
||
|
||
Double Excitation Contribution : 2.6324 %
|
||
|
||
||T1||/||T2|| : 6.0818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | 0.981861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.065365 |
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.045406 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.054099 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.058158 |
|
||
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.034192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.197350
|
||
|
||
Printed all double excitations greater than 0.032449
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5892843081 16.0352417172
|
||
2 0.8566595591 23.3108924000
|
||
3 1.2450752263 33.8802203520
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.345733796030061
|
||
@@ 3 2 -106.078358545044807
|
||
@@ 3 3 -105.689942877892378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4509 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1374 % / 0.4118 %
|
||
|
||
||T1||/||T2|| : 13.4574
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.981078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.022117 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.018270 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.017504 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.019646 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.014931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.199450
|
||
|
||
|
||
Printed all double excitations greater than 0.014821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2798 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1967 % / 0.5235 %
|
||
|
||
||T1||/||T2|| : 11.7412
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.988534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.018250 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.021459 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.023367 |
|
||
| 5 1 3 5 | 6 3 1 1 | 13 21 | (-) 664 | 0.018486 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.023396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.199279
|
||
|
||
|
||
Printed all double excitations greater than 0.016973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.8802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2591 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1726 % / 0.5682 %
|
||
|
||
||T1||/||T2|| : 11.5748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | 0.985588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.025194 |
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.022558 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.025290 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.029010 |
|
||
| 4 1 1 2 | 1 5 1 1 | 1 9 | (+) 317 | -0.019864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.199258
|
||
|
||
|
||
Printed all double excitations greater than 0.017215
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no.148
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1717896155 31.8860174403
|
||
2 1.1777385621 32.0478965129
|
||
3 1.7744510924 48.2852704369
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -105.763228488661326
|
||
@@ 4 2 -105.757279542023781
|
||
@@ 4 3 -105.160567011758573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0311 %
|
||
|
||
Double Excitation Contribution : 1.9689 %
|
||
|
||
||T1||/||T2|| : 7.0562
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.700094 |
|
||
| 3 2 | 1 1 | 3 | | 0.700094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.035573 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.032571 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.035573 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.032571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.198021
|
||
|
||
Printed all double excitations greater than 0.028063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.0479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1160 %
|
||
|
||
Double Excitation Contribution : 1.8840 %
|
||
|
||
||T1||/||T2|| : 7.2165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.700411 |
|
||
| 3 2 | 1 1 | 3 | | 0.700411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.030696 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.030696 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | -0.030696 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | -0.030696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.198107
|
||
|
||
Printed all double excitations greater than 0.027452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 48.2853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3279 %
|
||
|
||
Double Excitation Contribution : 2.6721 %
|
||
|
||
||T1||/||T2|| : 6.0352
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.983381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.081301 |
|
||
| 8 1 1 5 | 1 5 2 1 | 2 23 | 734 | 0.043463 |
|
||
| 7 1 2 5 | 1 5 1 1 | 3 23 | 735 | -0.035395 |
|
||
| 6 1 3 5 | 3 4 1 1 | 8 22 | 731 | 0.043463 |
|
||
| 6 1 3 5 | 1 5 1 1 | 6 23 | 738 | -0.040549 |
|
||
| 4 1 5 5 | 1 4 1 1 | 9 22 | 732 | -0.035395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
Printed all single excitations greater than 0.197310
|
||
|
||
Printed all double excitations greater than 0.032693
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no.889
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1514788229 31.3333326599
|
||
2 1.1794867591 32.0954673736
|
||
3 1.7579513893 47.8362906757
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -105.783539281236443
|
||
@@ 4 2 -105.755531345008379
|
||
@@ 4 3 -105.177066714884674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.3333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4491 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1350 % / 0.4159 %
|
||
|
||
||T1||/||T2|| : 13.4356
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.705060 |
|
||
| 3 2 | 1 1 | 3 | | 0.705060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004014 |
|
||
| 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | 0.003793 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004094 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004014 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | -0.003793 |
|
||
| 3 2 1 1 | 2 1 1 2 | 2 3 | (+) 28 | -0.003605 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (+) 40 | 0.003605 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004094 |
|
||
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.003297 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008354 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005980 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.010093 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.005786 |
|
||
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.003438 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006357 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.009306 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.003444 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.006071 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.008988 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.004128 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005980 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.010093 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.003438 |
|
||
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.003297 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.005786 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008354 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004381 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.006237 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004381 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008746 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.006237 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.003830 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.009062 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.009725 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006357 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.009306 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.008988 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | -0.003444 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.006071 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.004128 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.003830 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.009062 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.009725 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004391 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.005739 |
|
||
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004840 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.014273 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.003221 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.003677 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.011076 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.012794 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.003310 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.012774 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005310 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.008376 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.009347 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.012955 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (+) 211 | -0.003863 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.005410 |
|
||
| 8 1 5 1 | 1 2 1 2 | 7 7 | (-) 218 | -0.003968 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.005677 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.007722 |
|
||
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005310 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (+) 251 | -0.003863 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.005410 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004391 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.005739 |
|
||
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.004840 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.011076 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.012794 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.014273 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.008376 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.003310 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.009347 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.012955 |
|
||
| 2 3 3 3 | 1 1 1 1 | 5 13 | (-) 258 | -0.003968 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | 0.005677 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | -0.007722 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.003221 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.012774 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.003677 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.003181 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.008139 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.004219 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.003181 |
|
||
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.003149 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.008139 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.004219 |
|
||
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.003149 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.003792 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.003792 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.004175 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.004551 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.003938 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.005756 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.004954 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.003835 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.005535 |
|
||
| 8 6 1 2 | 1 1 1 1 | 1 13 | (-) 643 | 0.003071 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.003835 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.004175 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.004551 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.003938 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.005535 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.005756 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.004954 |
|
||
| 7 1 2 5 | 2 2 1 1 | 4 20 | (-) 709 | 0.003071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9995
|
||
|
||
|
||
Printed all single excitations greater than 0.199448
|
||
|
||
|
||
Printed all double excitations greater than 0.002969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.0955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3931 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1374 % / 0.4695 %
|
||
|
||
||T1||/||T2|| : 12.7969
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.704953 |
|
||
| 3 2 | 1 1 | 3 | | 0.704953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.016978 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.016978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9972
|
||
|
||
|
||
Printed all single excitations greater than 0.199392
|
||
|
||
|
||
Printed all double excitations greater than 0.015581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.8363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4212 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1498 % / 0.4290 %
|
||
|
||
||T1||/||T2|| : 13.1067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.993134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 5 2 1 | 2 23 | (-) 734 | -0.021311 |
|
||
| 7 1 2 5 | 1 5 1 1 | 3 23 | (-) 735 | 0.017447 |
|
||
| 6 1 3 5 | 3 4 1 1 | 8 22 | (-) 731 | -0.021311 |
|
||
| 6 1 3 5 | 1 5 1 1 | 6 23 | (-) 738 | 0.020121 |
|
||
| 4 1 5 5 | 1 4 1 1 | 9 22 | (-) 732 | 0.017447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
|
||
Printed all single excitations greater than 0.199420
|
||
|
||
|
||
Printed all double excitations greater than 0.015215
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8605965803 23.4180241968
|
||
2 0.9507016367 25.8699075055
|
||
3 0.9554485471 25.9990775074
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -106.074421523833664
|
||
@@ 5 2 -105.984316467441161
|
||
@@ 5 3 -105.979569557070391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3711 %
|
||
|
||
Double Excitation Contribution : 2.6289 %
|
||
|
||
||T1||/||T2|| : 6.0860
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | -0.410636 |
|
||
| 5 1 | 1 2 | 7 | | 0.884404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.062545 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | 131 | 0.032552 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | 133 | 0.032552 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.073353 |
|
||
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.035255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.197354
|
||
|
||
Printed all double excitations greater than 0.032427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8699 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6887 %
|
||
|
||
Double Excitation Contribution : 3.3113 %
|
||
|
||
||T1||/||T2|| : 5.4037
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.897889 |
|
||
| 5 1 | 1 2 | 7 | | 0.382526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.041227 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | 266 | -0.040289 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.057798 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.057798 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.041227 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | 326 | -0.040289 |
|
||
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.065067 |
|
||
| 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.047049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.196661
|
||
|
||
Printed all double excitations greater than 0.036394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9495 %
|
||
|
||
Double Excitation Contribution : 2.0505 %
|
||
|
||
||T1||/||T2|| : 6.9115
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.691781 |
|
||
| 7 3 | 1 1 | 16 | | -0.691780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.036730 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.036730 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.034214 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.034213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.197939
|
||
|
||
Printed all double excitations greater than 0.028639
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7792404340 21.2042108405
|
||
2 0.8837872304 24.0490738864
|
||
3 0.9187579191 25.0006747339
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -106.155777670187760
|
||
@@ 5 2 -106.051230873746150
|
||
@@ 5 3 -106.016260185002068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6214 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0996 % / 0.2790 %
|
||
|
||
||T1||/||T2|| : 16.2222
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | -0.568616 |
|
||
| 1 5 | 2 1 | 20 | | -0.201791 |
|
||
| 5 1 | 1 2 | 7 | | 0.779284 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.012653 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.013221 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.013221 |
|
||
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.014270 |
|
||
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.014270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.199621
|
||
|
||
|
||
Printed all double excitations greater than 0.012305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5023 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1583 % / 0.3394 %
|
||
|
||
||T1||/||T2|| : 14.1390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.679912 |
|
||
| 7 3 | 1 1 | 16 | | 0.679908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.005160 |
|
||
| 5 2 1 2 | 6 1 2 1 | 12 11 | (+) 242 | -0.003060 |
|
||
| 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | 0.004048 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.011691 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.005786 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003870 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.005136 |
|
||
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.004281 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.004694 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003785 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.006123 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.009319 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.013297 |
|
||
| 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | -0.004667 |
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003506 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003778 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.004840 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013057 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.010770 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003574 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.003371 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003304 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.004356 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003907 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.005160 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 14 | (+) 302 | -0.003061 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | 0.004048 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.005137 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.004280 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.009320 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.013298 |
|
||
| 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | -0.004667 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003777 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.004840 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.011275 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.010766 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.005886 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.013054 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.011697 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.005787 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003870 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.004694 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003785 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006123 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.004580 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.003371 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004220 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003304 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | -0.003507 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003573 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004265 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004265 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.004356 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.003907 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004567 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003787 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004728 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.003768 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005095 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005096 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.002989 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009905 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009905 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005811 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.005098 |
|
||
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003465 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003457 |
|
||
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | 0.003700 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003032 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004071 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004469 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.006797 |
|
||
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003031 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003707 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.008236 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.005105 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.004548 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.003290 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.006797 |
|
||
| 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003031 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003197 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.006622 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003725 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004567 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003786 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.004728 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003767 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009905 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005096 |
|
||
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.002988 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009905 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005809 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005098 |
|
||
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.003464 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003457 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005096 |
|
||
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | 0.003701 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003032 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.006797 |
|
||
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003031 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.008241 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.005108 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.004548 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.003290 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.003708 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.004072 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004469 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.006797 |
|
||
| 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003031 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.006622 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003197 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003726 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.005137 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.005137 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.011277 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004219 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.005886 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
|
||
Printed all single excitations greater than 0.199502
|
||
|
||
|
||
Printed all double excitations greater than 0.002822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4904 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1410 % / 0.3685 %
|
||
|
||
||T1||/||T2|| : 13.9730
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.690028 |
|
||
| 7 3 | 1 1 | 16 | | -0.690039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004846 |
|
||
| 5 2 1 2 | 6 1 2 1 | 12 11 | (+) 242 | -0.003080 |
|
||
| 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | 0.004430 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.007300 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.011118 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.005780 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004418 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.005352 |
|
||
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.004329 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.004223 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004877 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.003496 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.004983 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.010076 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.013240 |
|
||
| 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | -0.003777 |
|
||
| 7 2 3 2 | 2 1 1 1 | 17 11 | (-) 247 | 0.004060 |
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003921 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.004049 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.004947 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013505 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.013693 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003638 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.005388 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.004828 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005805 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.004217 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004845 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 14 | (+) 302 | 0.003079 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | -0.004428 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.005351 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | 0.004330 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.010080 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.013237 |
|
||
| 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | 0.003778 |
|
||
| 5 3 1 3 | 2 2 2 1 | 8 14 | (-) 307 | -0.004063 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | -0.004049 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.004946 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.009933 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.013697 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.007301 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013510 |
|
||
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.002931 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.011115 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.005779 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | -0.004417 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.004223 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004876 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.003494 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.004984 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.004173 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.005386 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.003755 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.004828 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003919 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003639 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.002931 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.003151 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.003154 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003973 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.003973 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.005805 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004216 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004690 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003872 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004713 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.003888 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.004711 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.003018 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.010019 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.007566 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005997 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.005431 |
|
||
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003555 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003438 |
|
||
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.003048 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003223 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | -0.004105 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004102 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004604 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003035 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.006462 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003724 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.009663 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.004547 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003594 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.002988 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003302 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.003215 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003583 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004689 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.003873 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004714 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.003889 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.007564 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.004711 |
|
||
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | -0.003020 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.010017 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.005999 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.005429 |
|
||
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003556 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003438 |
|
||
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | 0.003050 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | -0.003224 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | 0.004106 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.006461 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.003215 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.009658 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.004546 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003595 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.002989 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003722 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | -0.004101 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.004603 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003035 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | 0.003302 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.003582 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004681 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.005497 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.004142 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004682 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.005498 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009926 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003755 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.004142 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.199490
|
||
|
||
|
||
Printed all double excitations greater than 0.002855
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6735976564 18.3295246322
|
||
2 0.8554083319 23.2768447758
|
||
3 1.1978926632 32.5963175012
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -106.261420447714187
|
||
@@ 6 2 -106.079609772247125
|
||
@@ 6 3 -105.737125440929631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3987 %
|
||
|
||
Double Excitation Contribution : 2.6013 %
|
||
|
||
||T1||/||T2|| : 6.1190
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.974136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.062434 |
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.039405 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.047250 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.038019 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.045507 |
|
||
| 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.032372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.197382
|
||
|
||
Printed all double excitations greater than 0.032257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7790 %
|
||
|
||
Double Excitation Contribution : 2.2210 %
|
||
|
||
||T1||/||T2|| : 6.6351
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.984902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.036705 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.046469 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.046415 |
|
||
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.037154 |
|
||
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.058589 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.038752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
Printed all single excitations greater than 0.197767
|
||
|
||
Printed all double excitations greater than 0.029806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.5963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9519 %
|
||
|
||
Double Excitation Contribution : 3.0481 %
|
||
|
||
||T1||/||T2|| : 5.6398
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.980737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.066485 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.055521 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.049382 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.074133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.196928
|
||
|
||
Printed all double excitations greater than 0.034918
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6114221813 16.6376438900
|
||
2 0.8428275868 22.9345052871
|
||
3 1.1826172988 32.1806536909
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -106.323595922845811
|
||
@@ 6 2 -106.092190517353714
|
||
@@ 6 3 -105.752400805355194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3602 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1739 % / 0.4659 %
|
||
|
||
||T1||/||T2|| : 12.4618
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.977078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.017770 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.022612 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.018504 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.020152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.199359
|
||
|
||
|
||
Printed all double excitations greater than 0.015998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3804 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1582 % / 0.4614 %
|
||
|
||
||T1||/||T2|| : 12.6643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.989077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.018142 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.022939 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.022935 |
|
||
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.018304 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.019567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.199379
|
||
|
||
|
||
Printed all double excitations greater than 0.015743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.1807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0639 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2629 % / 0.6732 %
|
||
|
||
||T1||/||T2|| : 10.2871
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.986104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.024972 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.033073 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.028810 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.024525 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.027483 |
|
||
| 8 3 2 2 | 1 2 1 1 | 7 4 | (+) 651 | -0.023294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.199062
|
||
|
||
|
||
Printed all double excitations greater than 0.019351
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6735976564 18.3295246322
|
||
2 0.8554083319 23.2768447758
|
||
3 1.1978926632 32.5963175012
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -106.261420447714173
|
||
@@ 7 2 -106.079609772247125
|
||
@@ 7 3 -105.737125440929645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3987 %
|
||
|
||
Double Excitation Contribution : 2.6013 %
|
||
|
||
||T1||/||T2|| : 6.1190
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.974136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.047250 |
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.039405 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.038019 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.062434 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.045507 |
|
||
| 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.032372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.197382
|
||
|
||
Printed all double excitations greater than 0.032257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7790 %
|
||
|
||
Double Excitation Contribution : 2.2210 %
|
||
|
||
||T1||/||T2|| : 6.6351
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.984902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.037154 |
|
||
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.036705 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.046415 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.046469 |
|
||
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.058589 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.038752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
Printed all single excitations greater than 0.197767
|
||
|
||
Printed all double excitations greater than 0.029806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.5963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9519 %
|
||
|
||
Double Excitation Contribution : 3.0481 %
|
||
|
||
||T1||/||T2|| : 5.6398
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.980737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.066485 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.049382 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.055521 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.074133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.196928
|
||
|
||
Printed all double excitations greater than 0.034918
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6114221813 16.6376438900
|
||
2 0.8428275868 22.9345052871
|
||
3 1.1826172988 32.1806536909
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -106.323595922845811
|
||
@@ 7 2 -106.092190517353700
|
||
@@ 7 3 -105.752400805355222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3602 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1739 % / 0.4659 %
|
||
|
||
||T1||/||T2|| : 12.4618
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.977078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.022612 |
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.017770 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.018504 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.020152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.199359
|
||
|
||
|
||
Printed all double excitations greater than 0.015998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3804 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1582 % / 0.4614 %
|
||
|
||
||T1||/||T2|| : 12.6643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.989077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.018304 |
|
||
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.018142 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.022935 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.022939 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.019567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.199379
|
||
|
||
|
||
Printed all double excitations greater than 0.015743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.1807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0639 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2629 % / 0.6732 %
|
||
|
||
||T1||/||T2|| : 10.2871
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.986104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.024972 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.033073 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | (+) 555 | 0.023294 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.024525 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.028810 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.027483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.199062
|
||
|
||
|
||
Printed all double excitations greater than 0.019351
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no.220
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9512799183 25.8856433476
|
||
2 0.9554486851 25.9990812631
|
||
3 1.6891856712 45.9650803000
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -105.983738185869456
|
||
@@ 8 2 -105.979569419053050
|
||
@@ 8 3 -105.245832432986219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2709 %
|
||
|
||
Double Excitation Contribution : 1.7291 %
|
||
|
||
||T1||/||T2|| : 7.5388
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.690764 |
|
||
| 7 2 | 1 1 | 3 | | -0.690761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.027512 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.031237 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.027513 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.031237 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.198263
|
||
|
||
Printed all double excitations greater than 0.026299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9495 %
|
||
|
||
Double Excitation Contribution : 2.0505 %
|
||
|
||
||T1||/||T2|| : 6.9115
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.691779 |
|
||
| 7 2 | 1 1 | 3 | | 0.691782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.034215 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.034217 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.031706 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.031706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.197939
|
||
|
||
Printed all double excitations greater than 0.028639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.9651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9277 %
|
||
|
||
Double Excitation Contribution : 3.0723 %
|
||
|
||
||T1||/||T2|| : 5.6168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 7 | | 0.687160 |
|
||
| 7 2 | 2 1 | 4 | | -0.687121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.036813 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.042090 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.036814 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.042095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.196904
|
||
|
||
Printed all double excitations greater than 0.035056
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no.220
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9187577809 25.0006709732
|
||
2 0.9502753398 25.8583073771
|
||
3 1.6515634811 44.9413284317
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -106.016260323206566
|
||
@@ 8 2 -105.984742764329354
|
||
@@ 8 3 -105.283454623038637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4904 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1410 % / 0.3685 %
|
||
|
||
||T1||/||T2|| : 13.9731
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.690034 |
|
||
| 7 2 | 1 1 | 3 | | 0.690034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.014564 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.014564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.199490
|
||
|
||
|
||
Printed all double excitations greater than 0.014277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3394 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1719 % / 0.4886 %
|
||
|
||
||T1||/||T2|| : 12.2633
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.694268 |
|
||
| 7 2 | 1 1 | 3 | | -0.694268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.016971 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.016971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.199338
|
||
|
||
|
||
Printed all double excitations greater than 0.016255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.9413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1002 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2040 % / 0.6959 %
|
||
|
||
||T1||/||T2|| : 10.4943
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | -0.225374 |
|
||
| 6 3 | 2 1 | 7 | | 0.671005 |
|
||
| 7 2 | 2 1 | 4 | | 0.671005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.020210 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.020210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.199098
|
||
|
||
|
||
Printed all double excitations greater than 0.018972
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -106.9350181041505152
|
||
Iter. 1: Coupled cluster CCSD energy : -106.9468601855542005
|
||
Iter. 2: Coupled cluster CCSD energy : -106.9500542228716995
|
||
Iter. 3: Coupled cluster CCSD energy : -106.9500791057783715
|
||
Iter. 4: Coupled cluster CCSD energy : -106.9500907833711665
|
||
Iter. 5: Coupled cluster CCSD energy : -106.9500908213344417
|
||
Iter. 6: Coupled cluster CCSD energy : -106.9500910938820510
|
||
Iter. 7: Coupled cluster CCSD energy : -106.9500911627540631
|
||
Iter. 8: Coupled cluster CCSD energy : -106.9500911479997285
|
||
Iter. 9: Coupled cluster CCSD energy : -106.9500911471241693
|
||
|
||
CCSD energy converged to within 0.10D-07 is -106.950091147124
|
||
Final 2-norm of the CC vector function: 6.86159782D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -106.7278807944
|
||
|
||
Total RSTAR energy: -106.9350181042
|
||
|
||
Total CCSD energy: -106.9500911471
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1001
|
||
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 0.8704318019 23.6856541914
|
||
2 0.9653417933 26.2682864328
|
||
3 1.0845660617 29.5125438051
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.079659345176324
|
||
@@ 1 2 -105.984749353775157
|
||
@@ 1 3 -105.865525085457989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2795 %
|
||
|
||
Double Excitation Contribution : 3.7205 %
|
||
|
||
||T1||/||T2|| : 5.0870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.944881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.064922 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.043159 |
|
||
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.062696 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.048132 |
|
||
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.039878 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.048132 |
|
||
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.039878 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.045480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
Printed all single excitations greater than 0.196244
|
||
|
||
Printed all double excitations greater than 0.038577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7105 %
|
||
|
||
Double Excitation Contribution : 4.2895 %
|
||
|
||
||T1||/||T2|| : 4.7236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.934403 |
|
||
| 5 5 | 1 1 | 15 | | 0.209947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.059445 |
|
||
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.046409 |
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.048114 |
|
||
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.054347 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.061775 |
|
||
| 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.045294 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.061775 |
|
||
| 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.045294 |
|
||
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.051869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.195663
|
||
|
||
Printed all double excitations greater than 0.041422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7337 %
|
||
|
||
Double Excitation Contribution : 4.2663 %
|
||
|
||
||T1||/||T2|| : 4.7370
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.957574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.057013 |
|
||
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.057013 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.055967 |
|
||
| 1 6 5 2 | 2 2 1 1 | 20 14 | 624 | -0.043641 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.055967 |
|
||
| 1 7 5 3 | 2 2 1 1 | 20 17 | 627 | -0.043641 |
|
||
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.051475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.195687
|
||
|
||
Printed all double excitations greater than 0.041310
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
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 0.7673856960 20.8816270101
|
||
2 0.9464195586 25.7533862322
|
||
3 1.0051451805 27.3513916929
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.182705451161468
|
||
@@ 1 2 -106.003671588549480
|
||
@@ 1 3 -105.944945966640418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4429 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1278 % / 0.4293 %
|
||
|
||
||T1||/||T2|| : 13.3604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.468572 |
|
||
| 5 5 | 1 1 | 15 | | 0.857020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.018210 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.015834 |
|
||
| 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.015104 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.015447 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.015447 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.017354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.199442
|
||
|
||
|
||
Printed all double excitations greater than 0.014928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5341 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3220 % / 1.1439 %
|
||
|
||
||T1||/||T2|| : 8.1986
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.877121 |
|
||
| 5 5 | 1 1 | 15 | | 0.460451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.044386 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.024668 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.024668 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.031204 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.031204 |
|
||
| 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.026813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.198529
|
||
|
||
|
||
Printed all double excitations greater than 0.024215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7310 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3602 % / 0.9088 %
|
||
|
||
||T1||/||T2|| : 8.8204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.948529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 5 1 | 1 1 1 2 | 11 3 | (+) 268 | 0.023141 |
|
||
| 6 2 5 1 | 1 1 1 2 | 11 3 | (-) 268 | 0.023259 |
|
||
| 7 3 5 1 | 1 1 1 2 | 11 3 | (+) 359 | 0.023141 |
|
||
| 7 3 5 1 | 1 1 1 2 | 11 3 | (-) 359 | 0.023259 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.028174 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.028174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9505
|
||
|
||
|
||
Printed all single excitations greater than 0.198727
|
||
|
||
|
||
Printed all double excitations greater than 0.022530
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
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 0.6885935592 18.7375839052
|
||
2 0.8761158278 23.8403244023
|
||
3 1.2510011305 34.0414724094
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.261497587876477
|
||
@@ 2 2 -106.073975319338302
|
||
@@ 2 3 -105.699090016615315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1563 %
|
||
|
||
Double Excitation Contribution : 3.8437 %
|
||
|
||
||T1||/||T2|| : 5.0016
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.973310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.040834 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.087064 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.048594 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.058204 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.043703 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.054458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.196119
|
||
|
||
Printed all double excitations greater than 0.039211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1896 %
|
||
|
||
Double Excitation Contribution : 3.8104 %
|
||
|
||
||T1||/||T2|| : 5.0243
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.976368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.042217 |
|
||
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.074937 |
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.040779 |
|
||
| 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.042348 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.045577 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.054004 |
|
||
| 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.041960 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.055931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.196153
|
||
|
||
Printed all double excitations greater than 0.039040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.0415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4398 %
|
||
|
||
Double Excitation Contribution : 4.5602 %
|
||
|
||
||T1||/||T2|| : 4.5748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | 0.969606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.044530 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.072850 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.082954 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.055426 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.057096 |
|
||
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.051230 |
|
||
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.056450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.195387
|
||
|
||
Printed all double excitations greater than 0.042709
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
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 0.5875073377 15.9868878917
|
||
2 0.8494858697 23.1156863800
|
||
3 1.2363188719 33.6419478299
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.362583809446164
|
||
@@ 2 2 -106.100605277473534
|
||
@@ 2 3 -105.713772275203098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2480 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1322 % / 0.6198 %
|
||
|
||
||T1||/||T2|| : 11.4883
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.979596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.019829 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.028114 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.021725 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.199247
|
||
|
||
|
||
Printed all double excitations greater than 0.017343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9576 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2113 % / 0.8311 %
|
||
|
||
||T1||/||T2|| : 9.7432
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.986843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.020941 |
|
||
| 6 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.021103 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.026556 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.028777 |
|
||
| 8 1 3 5 | 1 3 1 1 | 13 21 | (-) 664 | 0.020994 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.028333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198955
|
||
|
||
|
||
Printed all double excitations greater than 0.020420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.6419 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8270 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1717 % / 1.0013 %
|
||
|
||
||T1||/||T2|| : 9.1787
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | 0.982140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.022876 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.039760 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.032103 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.026029 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.033591 |
|
||
| 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.022234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.198824
|
||
|
||
|
||
Printed all double excitations greater than 0.021661
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
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 0.6885935592 18.7375839052
|
||
2 0.8761158278 23.8403244023
|
||
3 1.2510011305 34.0414724094
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.261497587876477
|
||
@@ 3 2 -106.073975319338302
|
||
@@ 3 3 -105.699090016615315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1563 %
|
||
|
||
Double Excitation Contribution : 3.8437 %
|
||
|
||
||T1||/||T2|| : 5.0016
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.973310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.040834 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.058204 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.043703 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.087064 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.048594 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.054458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.196119
|
||
|
||
Printed all double excitations greater than 0.039211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1896 %
|
||
|
||
Double Excitation Contribution : 3.8104 %
|
||
|
||
||T1||/||T2|| : 5.0243
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.976368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.042217 |
|
||
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.074937 |
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.040779 |
|
||
| 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.041960 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.045577 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.055931 |
|
||
| 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.042348 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.054004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.196153
|
||
|
||
Printed all double excitations greater than 0.039040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.0415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4398 %
|
||
|
||
Double Excitation Contribution : 4.5602 %
|
||
|
||
||T1||/||T2|| : 4.5748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | 0.969606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.082954 |
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.044530 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.055426 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.072850 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.057096 |
|
||
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.056450 |
|
||
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.051230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.195387
|
||
|
||
Printed all double excitations greater than 0.042709
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
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 0.5875073377 15.9868878917
|
||
2 0.8494858697 23.1156863800
|
||
3 1.2363188719 33.6419478299
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.362583809446164
|
||
@@ 3 2 -106.100605277473534
|
||
@@ 3 3 -105.713772275203098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2480 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1322 % / 0.6198 %
|
||
|
||
||T1||/||T2|| : 11.4883
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.979596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.028114 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.021725 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.019829 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.199247
|
||
|
||
|
||
Printed all double excitations greater than 0.017343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9576 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2113 % / 0.8311 %
|
||
|
||
||T1||/||T2|| : 9.7432
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.986843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.020941 |
|
||
| 7 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.020994 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.026556 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.028333 |
|
||
| 5 1 3 5 | 6 3 1 1 | 13 21 | (-) 664 | 0.021103 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.028777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198955
|
||
|
||
|
||
Printed all double excitations greater than 0.020420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.6419 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8270 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1717 % / 1.0013 %
|
||
|
||
||T1||/||T2|| : 9.1787
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | 0.982140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.032103 |
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.022876 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.026029 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.039760 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.033591 |
|
||
| 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.022234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.198824
|
||
|
||
|
||
Printed all double excitations greater than 0.021661
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
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 1.1612435244 31.5990437024
|
||
2 1.1657362916 31.7212981194
|
||
3 1.2920828363 35.1593624896
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -105.788847622773432
|
||
@@ 4 2 -105.784354855482036
|
||
@@ 4 3 -105.658008310824698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6688 %
|
||
|
||
Double Excitation Contribution : 3.3312 %
|
||
|
||
||T1||/||T2|| : 5.3870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.695216 |
|
||
| 3 2 | 1 1 | 3 | | 0.695216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.040515 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.038625 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.040515 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.038625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.196641
|
||
|
||
Printed all double excitations greater than 0.036503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5429 %
|
||
|
||
Double Excitation Contribution : 3.4571 %
|
||
|
||
||T1||/||T2|| : 5.2845
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.694775 |
|
||
| 3 2 | 1 1 | 3 | | 0.694775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008129 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | 4 | 0.009309 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 14 | 0.008129 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | 30 | 0.010297 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | 40 | -0.009309 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | 42 | -0.010297 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | 7 | -0.022307 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | 10 | 0.022307 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | 32 | -0.015633 |
|
||
| 1 2 3 1 | 2 1 1 2 | 7 3 | 33 | -0.008829 |
|
||
| 1 2 3 1 | 5 1 1 2 | 10 3 | 36 | 0.008829 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | 11 | 0.025321 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | 12 | -0.018416 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.036095 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | 38 | -0.016684 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | 53 | -0.022307 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 5 | 55 | -0.008829 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | 81 | 0.015633 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | 92 | -0.022307 |
|
||
| 3 1 1 2 | 1 4 2 1 | 3 8 | 94 | -0.008829 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | 58 | 0.014169 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | 85 | 0.014169 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | 88 | -0.014169 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | 97 | 0.014169 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | 89 | -0.028465 |
|
||
| 7 1 5 2 | 2 3 1 1 | 12 7 | 90 | 0.008899 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | 131 | -0.025321 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.036095 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | 144 | 0.018416 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | 146 | 0.016684 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | 136 | 0.028465 |
|
||
| 1 6 3 5 | 1 2 1 1 | 6 12 | 149 | -0.008899 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | 212 | -0.014278 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.035367 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | 226 | -0.009131 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | 227 | -0.010630 |
|
||
| 3 1 2 1 | 2 2 1 1 | 4 2 | 180 | -0.014278 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | 200 | -0.008416 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.032273 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | 221 | -0.008063 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.035367 |
|
||
| 2 1 3 1 | 2 2 1 1 | 6 2 | 182 | 0.014278 |
|
||
| 2 1 3 1 | 1 5 1 1 | 5 5 | 202 | 0.008416 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 216 | -0.022345 |
|
||
| 2 1 3 1 | 2 2 1 2 | 6 7 | 217 | -0.008416 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.036128 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | 211 | -0.012603 |
|
||
| 8 1 5 1 | 1 2 1 2 | 7 7 | 218 | 0.008453 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | 225 | 0.018260 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | 251 | 0.012603 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | 252 | -0.014278 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.032273 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | -0.035367 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | 256 | 0.022345 |
|
||
| 3 3 2 3 | 2 1 1 1 | 4 13 | 257 | -0.008416 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | 263 | 0.008063 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.036128 |
|
||
| 2 3 3 3 | 1 1 1 1 | 5 13 | 258 | -0.008453 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | 265 | -0.018260 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | 266 | 0.009131 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | -0.035367 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | 267 | -0.010630 |
|
||
| 2 5 3 5 | 1 5 1 1 | 5 19 | 300 | -0.010630 |
|
||
| 8 5 5 5 | 1 5 1 1 | 7 19 | 302 | 0.010630 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 4 | 361 | -0.008615 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | 362 | -0.010526 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | 323 | -0.010661 |
|
||
| 3 6 5 1 | 1 2 1 1 | 14 2 | 338 | 0.009684 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.036004 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | 383 | 0.018907 |
|
||
| 7 5 1 2 | 1 2 2 1 | 4 8 | 418 | 0.008615 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | 433 | 0.010526 |
|
||
| 3 5 5 2 | 1 1 1 1 | 14 7 | 413 | -0.008513 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | 428 | -0.013625 |
|
||
| 3 5 5 2 | 1 5 1 1 | 14 11 | 473 | -0.008513 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | 505 | 0.010661 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 14 | 506 | -0.009684 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.036004 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | 509 | -0.018907 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | 511 | 0.013625 |
|
||
| 5 2 3 5 | 3 1 1 1 | 10 14 | 514 | -0.008513 |
|
||
| 5 2 3 5 | 6 1 1 1 | 13 14 | 517 | 0.008513 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | 519 | 0.013621 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | 533 | -0.013621 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | 599 | 0.014264 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.011347 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 617 | -0.013003 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.013905 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | 620 | -0.013003 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | 587 | -0.009420 |
|
||
| 4 5 5 1 | 1 6 1 1 | 9 6 | 588 | -0.007542 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | 656 | 0.009420 |
|
||
| 6 6 3 2 | 1 2 1 1 | 6 14 | 657 | 0.007542 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | 668 | -0.014264 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.011347 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | 689 | 0.013003 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.013905 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | 686 | 0.013003 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9986
|
||
|
||
Printed all single excitations greater than 0.196512
|
||
|
||
Printed all double excitations greater than 0.007437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.1594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5811 %
|
||
|
||
Double Excitation Contribution : 99.4189 %
|
||
|
||
||T1||/||T2|| : 0.0765
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.061944 |
|
||
| 8 5 | 1 1 | 7 | | 0.043950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.722266 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.621340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.015246
|
||
|
||
Printed all double excitations greater than 0.199418
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
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 1.1412305379 31.0544626401
|
||
2 1.1675461305 31.7705463398
|
||
3 1.2645899902 34.4112440900
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -105.808860609180471
|
||
@@ 4 2 -105.782545016629214
|
||
@@ 4 3 -105.685501156974112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0688 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1656 % / 0.7656 %
|
||
|
||
||T1||/||T2|| : 10.3142
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.703719 |
|
||
| 3 2 | 1 1 | 3 | | 0.703719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004046 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004690 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004046 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.004932 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004690 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.004932 |
|
||
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.004392 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008975 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.006039 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.011508 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.007151 |
|
||
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004630 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006941 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.011835 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.004614 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.008949 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.016050 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.007744 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.006039 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.011508 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004630 |
|
||
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.004392 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.007151 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008975 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004114 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.006909 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004114 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008452 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.006909 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.005164 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.010917 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.014066 |
|
||
| 7 1 5 2 | 2 3 1 1 | 12 7 | (-) 90 | 0.003995 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006941 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.011835 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.016050 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | -0.004614 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.008949 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.007744 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.005164 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.010917 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.014066 |
|
||
| 1 6 3 5 | 1 2 1 1 | 6 12 | (-) 149 | -0.003995 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004135 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007324 |
|
||
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004719 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.016079 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004523 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005306 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.012949 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.016566 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004493 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.014587 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.004741 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011716 |
|
||
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004225 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.011562 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.018512 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.006853 |
|
||
| 8 1 5 1 | 1 2 1 2 | 7 7 | (-) 218 | -0.004285 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.005901 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.009542 |
|
||
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.004741 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.006853 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004135 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.007324 |
|
||
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.004719 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.012949 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.016566 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.016079 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.011716 |
|
||
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004225 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004493 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.011562 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.018512 |
|
||
| 2 3 3 3 | 1 1 1 1 | 5 13 | (-) 258 | -0.004285 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | 0.005901 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | -0.009542 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004523 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.014587 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005306 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.004759 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.005319 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005174 |
|
||
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004608 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.017229 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.009061 |
|
||
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.004759 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.005319 |
|
||
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004326 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004017 |
|
||
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004012 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005174 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004608 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.017229 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.009061 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004017 |
|
||
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004012 |
|
||
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004326 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006550 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006550 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.007666 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.005064 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.004461 |
|
||
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.003894 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.007353 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.006588 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.005154 |
|
||
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.004026 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.005841 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.005154 |
|
||
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | 0.004026 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.007666 |
|
||
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.003894 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.005064 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.004461 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.005841 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.007353 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.006588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9995
|
||
|
||
|
||
Printed all single excitations greater than 0.199067
|
||
|
||
|
||
Printed all double excitations greater than 0.003860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9622 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1734 % / 0.8644 %
|
||
|
||
||T1||/||T2|| : 9.7652
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.703426 |
|
||
| 3 2 | 1 1 | 3 | | 0.703426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.009209 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004181 |
|
||
| 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | 0.007048 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004815 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | 0.004181 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | 0.007994 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | 0.007048 |
|
||
| 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 29 | 0.004976 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005142 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | -0.004815 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | -0.005142 |
|
||
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.004631 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.009286 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.004261 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.009286 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.007665 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.008110 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.013294 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.004595 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.009308 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.017458 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.007902 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | -0.004261 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | -0.009286 |
|
||
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.004631 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | -0.007665 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | -0.009286 |
|
||
| 4 1 2 2 | 1 3 1 1 | 5 7 | (+) 83 | 0.004278 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004837 |
|
||
| 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | 0.005579 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | -0.004837 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | 0.004837 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.004837 |
|
||
| 1 1 3 2 | 1 5 1 1 | 6 9 | (+) 110 | 0.004211 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.005316 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | -0.012219 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | 0.015343 |
|
||
| 7 1 5 2 | 2 3 1 1 | 12 7 | (-) 90 | -0.004438 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | -0.008110 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | -0.013294 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | -0.017458 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | 0.004595 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | 0.009308 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | 0.007902 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.005316 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.012219 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.015343 |
|
||
| 1 6 3 5 | 1 2 1 1 | 6 12 | (-) 149 | -0.004438 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004261 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007345 |
|
||
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004768 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.018613 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004616 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005408 |
|
||
| 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | -0.007345 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | (-) 200 | -0.004294 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.012607 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.016427 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004527 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.016132 |
|
||
| 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | 0.007345 |
|
||
| 2 1 3 1 | 1 5 1 1 | 5 5 | (-) 202 | 0.004294 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.004868 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011552 |
|
||
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004294 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.011182 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.018475 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.007299 |
|
||
| 8 1 5 1 | 1 2 1 2 | 7 7 | (-) 218 | -0.004304 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.005707 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.009431 |
|
||
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.004868 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | -0.007299 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | 0.004261 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | 0.007345 |
|
||
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | 0.004768 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.012607 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.016427 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.018613 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | -0.011552 |
|
||
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | 0.004294 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | -0.004527 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | -0.011182 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | 0.018475 |
|
||
| 2 3 3 3 | 1 1 1 1 | 5 13 | (-) 258 | 0.004304 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.005707 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.009431 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | -0.004616 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | 0.016132 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | 0.005408 |
|
||
| 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | -0.005408 |
|
||
| 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | 0.005408 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.004933 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.005565 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | -0.005011 |
|
||
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | 0.004194 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.017739 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | 0.009120 |
|
||
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | -0.004933 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.005565 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | -0.004107 |
|
||
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | 0.004092 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005011 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004194 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.017739 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.009120 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004107 |
|
||
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004092 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006835 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | -0.006835 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.007722 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.004753 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.004600 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.007945 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.008515 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.004911 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.004516 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.006815 |
|
||
| 8 6 1 2 | 1 1 1 1 | 1 13 | (-) 643 | 0.004126 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.004516 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.004911 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.007722 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.004753 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | -0.004600 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | -0.006815 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.007945 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | -0.008515 |
|
||
| 7 1 2 5 | 2 2 1 1 | 4 20 | (-) 709 | -0.004126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.198960
|
||
|
||
|
||
Printed all double excitations greater than 0.004075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4112 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0045 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4562 % / 98.5393 %
|
||
|
||
||T1||/||T2|| : 0.0067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.004365 |
|
||
| 2 3 | 2 1 | 6 | | 0.001839 |
|
||
| 3 2 | 1 1 | 3 | | -0.004365 |
|
||
| 3 2 | 2 1 | 4 | | -0.001839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.714083 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.618552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9448
|
||
|
||
|
||
Printed all single excitations greater than 0.001340
|
||
|
||
|
||
Printed all double excitations greater than 0.199996
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8544130419 23.2497615578
|
||
2 0.9484112230 25.8075821790
|
||
3 0.9484357630 25.8082499463
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -106.095678105200776
|
||
@@ 5 2 -106.001679924092187
|
||
@@ 5 3 -106.001655384091947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8734 %
|
||
|
||
Double Excitation Contribution : 4.1266 %
|
||
|
||
||T1||/||T2|| : 4.8201
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | -0.422107 |
|
||
| 5 1 | 1 2 | 7 | | 0.871189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.082404 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.092934 |
|
||
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | -0.040725 |
|
||
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.046068 |
|
||
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.045466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.195830
|
||
|
||
Printed all double excitations greater than 0.040628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4508 %
|
||
|
||
Double Excitation Contribution : 4.5492 %
|
||
|
||
||T1||/||T2|| : 4.5806
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.883281 |
|
||
| 5 1 | 1 2 | 7 | | 0.392237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | 266 | -0.043714 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.063603 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.063603 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | 326 | -0.043714 |
|
||
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.088460 |
|
||
| 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.051964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.195398
|
||
|
||
Printed all double excitations greater than 0.042658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4757 %
|
||
|
||
Double Excitation Contribution : 3.5243 %
|
||
|
||
||T1||/||T2|| : 5.2321
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.686460 |
|
||
| 7 3 | 1 1 | 16 | | -0.686461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.066609 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.066609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.196444
|
||
|
||
Printed all double excitations greater than 0.037546
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7769021724 21.1405835059
|
||
2 0.8795239752 23.9330648101
|
||
3 0.9157993322 24.9201674876
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -106.173188974753742
|
||
@@ 5 2 -106.070567171958899
|
||
@@ 5 3 -106.034291814927116
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4441 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1028 % / 0.4530 %
|
||
|
||
||T1||/||T2|| : 13.3751
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | -0.564087 |
|
||
| 5 1 | 1 2 | 7 | | 0.782644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.016796 |
|
||
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.015048 |
|
||
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.015048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.199443
|
||
|
||
|
||
Printed all double excitations greater than 0.014912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3443 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1649 % / 0.4909 %
|
||
|
||
||T1||/||T2|| : 12.3086
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.678790 |
|
||
| 7 3 | 1 1 | 16 | | 0.678790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004481 |
|
||
| 5 2 1 2 | 6 1 2 1 | 12 11 | (+) 242 | -0.003260 |
|
||
| 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | 0.004324 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.014562 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.006319 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.005261 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.005289 |
|
||
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.003942 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003988 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003404 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.007815 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.009962 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.015443 |
|
||
| 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | -0.004173 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.004073 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.005388 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013321 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.010488 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003560 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.004268 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.004747 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004481 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 14 | (+) 302 | -0.003260 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | 0.004324 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.005289 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003942 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.009962 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.015443 |
|
||
| 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | -0.004173 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.004073 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.005388 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.011328 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.010488 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.006508 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.013321 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.014562 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.006319 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005261 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003988 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003404 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007815 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.003582 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004601 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003560 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.003395 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.003395 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.005079 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.005079 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.004268 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.004747 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004508 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004105 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.005447 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004170 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003922 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007221 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007221 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.004972 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011648 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011648 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.007048 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.007376 |
|
||
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003922 |
|
||
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003593 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003343 |
|
||
| 5 2 2 1 | 6 2 1 2 | 12 4 | (-) 517 | -0.003939 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003614 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004845 |
|
||
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | 0.003906 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004476 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.005863 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.008647 |
|
||
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.004006 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.004107 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.008507 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.009088 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.004560 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.006569 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.008647 |
|
||
| 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.004006 |
|
||
| 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | -0.003540 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.006693 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005382 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004508 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004105 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.005447 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004170 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011648 |
|
||
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003922 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003922 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007221 |
|
||
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.004972 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011648 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.007048 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.007376 |
|
||
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.003593 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003343 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003614 |
|
||
| 5 3 3 1 | 6 2 1 2 | 13 4 | (-) 713 | -0.003939 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007221 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.004845 |
|
||
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | 0.003906 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.008647 |
|
||
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.004006 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.008507 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009088 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.004560 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.006569 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.004107 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.004476 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005863 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.008647 |
|
||
| 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.004006 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.006693 |
|
||
| 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | -0.003540 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005382 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.005289 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.005289 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.011328 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004601 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.006508 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.199343
|
||
|
||
|
||
Printed all double excitations greater than 0.003239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3500 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1367 % / 0.5133 %
|
||
|
||
||T1||/||T2|| : 12.3630
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.689501 |
|
||
| 7 3 | 1 1 | 16 | | -0.689502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004224 |
|
||
| 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | 0.005042 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.008407 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.013949 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.006417 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.005907 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.005376 |
|
||
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.004026 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003853 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004321 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.003936 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.006281 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.010172 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.015624 |
|
||
| 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | -0.003349 |
|
||
| 7 2 3 2 | 2 1 1 1 | 17 11 | (-) 247 | 0.004225 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.004198 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.005574 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013760 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.013869 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003525 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.005003 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.005534 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005943 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.004963 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004224 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | -0.005042 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.005376 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | 0.004026 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.010171 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.015625 |
|
||
| 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | 0.003349 |
|
||
| 5 3 1 3 | 2 2 2 1 | 8 14 | (-) 307 | -0.004225 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | -0.004198 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.005574 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.008588 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.013869 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.008407 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013760 |
|
||
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003228 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.013948 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.006417 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | -0.005907 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003854 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004320 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.003937 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.006281 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.004105 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.005003 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.003615 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.005534 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003525 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003228 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.004854 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.004853 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004415 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.004415 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.005944 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004963 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004665 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004188 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.005198 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004300 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003862 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.006845 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.004792 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011917 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.008160 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.007192 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.007917 |
|
||
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003804 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003441 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003898 |
|
||
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.005132 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.003275 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | -0.004867 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004417 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.005783 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.008331 |
|
||
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003597 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.003429 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.004064 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.009762 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.007322 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003506 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.005364 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003297 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.003512 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005245 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004665 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004188 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.005198 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.004301 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.008160 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | -0.003862 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.006845 |
|
||
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | -0.004792 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011917 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.007192 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.007917 |
|
||
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003804 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003441 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.003898 |
|
||
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | 0.005132 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.003429 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | -0.003275 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | 0.004867 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.008331 |
|
||
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | 0.003597 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.003512 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.009763 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.007322 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003506 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.005364 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004064 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | -0.004417 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.005783 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | 0.003297 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.005245 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004765 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.007153 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.004809 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.006268 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004765 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.007153 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.004809 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.008588 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003615 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.006268 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.199349
|
||
|
||
|
||
Printed all double excitations greater than 0.003225
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6692120930 18.2101873805
|
||
2 0.8499141266 23.1273398449
|
||
3 1.1891024642 32.3571240188
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -106.280879054128448
|
||
@@ 6 2 -106.100177020503807
|
||
@@ 6 3 -105.760988682907026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2004 %
|
||
|
||
Double Excitation Contribution : 3.7996 %
|
||
|
||
||T1||/||T2|| : 5.0318
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.967714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.082776 |
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.047053 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.054995 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.041873 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.055377 |
|
||
| 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.040114 |
|
||
| 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.041635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.196164
|
||
|
||
Printed all double excitations greater than 0.038985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4678 %
|
||
|
||
Double Excitation Contribution : 3.5322 %
|
||
|
||
||T1||/||T2|| : 5.2260
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.977521 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.041101 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.054610 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.053412 |
|
||
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.041579 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.045823 |
|
||
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.065920 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.051380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.196436
|
||
|
||
Printed all double excitations greater than 0.037588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.3571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2261 %
|
||
|
||
Double Excitation Contribution : 4.7739 %
|
||
|
||
||T1||/||T2|| : 4.4663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.970885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.056978 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.076541 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.053065 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.045354 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.055398 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.092211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
Printed all single excitations greater than 0.195168
|
||
|
||
Printed all double excitations greater than 0.043698
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6088752600 16.5683386371
|
||
2 0.8379384875 22.8014661276
|
||
3 1.1752159794 31.9792535454
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -106.341215887077453
|
||
@@ 6 2 -106.112152659627114
|
||
@@ 6 3 -105.774875167713930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1574 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1697 % / 0.6729 %
|
||
|
||
||T1||/||T2|| : 10.8480
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.975748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.020003 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.029060 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.022051 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.199156
|
||
|
||
|
||
Printed all double excitations greater than 0.018359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0897 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1411 % / 0.7691 %
|
||
|
||
||T1||/||T2|| : 10.4334
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.987492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.020775 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.027635 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.028095 |
|
||
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.020864 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.019370 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.030446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.199088
|
||
|
||
|
||
Printed all double excitations greater than 0.019082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.9793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6679 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2504 % / 1.0817 %
|
||
|
||
||T1||/||T2|| : 8.6063
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.984165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.023588 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.024864 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.040176 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.028030 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.023163 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.031996 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.033338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.198663
|
||
|
||
|
||
Printed all double excitations greater than 0.023083
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6692120930 18.2101873805
|
||
2 0.8499141266 23.1273398449
|
||
3 1.1891024642 32.3571240188
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -106.280879054128448
|
||
@@ 7 2 -106.100177020503807
|
||
@@ 7 3 -105.760988682907069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2004 %
|
||
|
||
Double Excitation Contribution : 3.7996 %
|
||
|
||
||T1||/||T2|| : 5.0318
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.967714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.054995 |
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.047053 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.041873 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.082776 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.055377 |
|
||
| 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.040114 |
|
||
| 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.041635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.196164
|
||
|
||
Printed all double excitations greater than 0.038985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4678 %
|
||
|
||
Double Excitation Contribution : 3.5322 %
|
||
|
||
||T1||/||T2|| : 5.2260
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.977521 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.041579 |
|
||
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.041101 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.053412 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.054610 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.045823 |
|
||
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.065920 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.051380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.196436
|
||
|
||
Printed all double excitations greater than 0.037588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.3571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2261 %
|
||
|
||
Double Excitation Contribution : 4.7739 %
|
||
|
||
||T1||/||T2|| : 4.4663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.970885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.056978 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.076541 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.055398 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.045354 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.053065 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.092211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
Printed all single excitations greater than 0.195168
|
||
|
||
Printed all double excitations greater than 0.043698
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6088752600 16.5683386371
|
||
2 0.8379384875 22.8014661276
|
||
3 1.1752159794 31.9792535454
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -106.341215887077453
|
||
@@ 7 2 -106.112152659627114
|
||
@@ 7 3 -105.774875167713887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1574 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1697 % / 0.6729 %
|
||
|
||
||T1||/||T2|| : 10.8480
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.975748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.029060 |
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.020003 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.022051 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.199156
|
||
|
||
|
||
Printed all double excitations greater than 0.018359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0897 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1411 % / 0.7691 %
|
||
|
||
||T1||/||T2|| : 10.4334
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.987492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.020864 |
|
||
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.020775 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.028095 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.027635 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.019370 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.030446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.199088
|
||
|
||
|
||
Printed all double excitations greater than 0.019082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.9793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6679 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2504 % / 1.0817 %
|
||
|
||
||T1||/||T2|| : 8.6063
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.984165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.023588 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.024864 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.040176 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.031996 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.023163 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.028030 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.033338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.198663
|
||
|
||
|
||
Printed all double excitations greater than 0.023083
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9481389451 25.8001731204
|
||
2 0.9484357631 25.8082499479
|
||
3 1.4360666967 39.0773626363
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -106.001952201991429
|
||
@@ 8 2 -106.001655384035033
|
||
@@ 8 3 -105.514024450378798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6607 %
|
||
|
||
Double Excitation Contribution : 2.3393 %
|
||
|
||
||T1||/||T2|| : 6.4613
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.688661 |
|
||
| 7 2 | 1 1 | 3 | | -0.688661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.031902 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.032260 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.031902 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.032260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.197647
|
||
|
||
Printed all double excitations greater than 0.030589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4757 %
|
||
|
||
Double Excitation Contribution : 3.5243 %
|
||
|
||
||T1||/||T2|| : 5.2321
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.686462 |
|
||
| 7 2 | 1 1 | 3 | | 0.686459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.066609 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.066609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.196444
|
||
|
||
Printed all double excitations greater than 0.037546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.0774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0141 %
|
||
|
||
Double Excitation Contribution : 99.9859 %
|
||
|
||
||T1||/||T2|| : 0.0119
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.005133 |
|
||
| 6 3 | 2 1 | 7 | | 0.006656 |
|
||
| 7 2 | 1 1 | 3 | | -0.005133 |
|
||
| 7 2 | 2 1 | 4 | | -0.006656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.460835 |
|
||
| 5 3 2 1 | 6 1 1 2 | 12 3 | 203 | 0.343533 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.372247 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.460834 |
|
||
| 5 2 3 1 | 5 1 1 2 | 12 3 | 398 | -0.343531 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.372249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
Printed all single excitations greater than 0.002378
|
||
|
||
Printed all double excitations greater than 0.199986
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9157985490 24.9201461750
|
||
2 0.9422661896 25.6403673139
|
||
3 1.2869053336 35.0184754745
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -106.034292598153129
|
||
@@ 8 2 -106.007824957498968
|
||
@@ 8 3 -105.663185813522489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3500 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1368 % / 0.5133 %
|
||
|
||
||T1||/||T2|| : 12.3628
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.689501 |
|
||
| 7 2 | 1 1 | 3 | | 0.689501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.005376 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.004376 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.004012 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005048 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003615 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005048 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.004012 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.005376 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.004855 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.008587 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.004376 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | 0.004855 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.004105 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004415 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004415 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.004665 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004188 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.005198 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004301 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011916 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003861 |
|
||
| 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.004792 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.008160 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.007192 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.007918 |
|
||
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003804 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003441 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.003898 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.006846 |
|
||
| 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.005132 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.003275 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003512 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.003428 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004867 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004417 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.005783 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | -0.004063 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.009768 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.007320 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003503 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005362 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.008330 |
|
||
| 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003597 |
|
||
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003297 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005245 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.004665 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004188 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.005198 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004301 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.006846 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.004792 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.008160 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011916 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.007192 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.007918 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003861 |
|
||
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003804 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003441 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.003898 |
|
||
| 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.005132 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.003275 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004867 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.003428 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.009768 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.007320 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003503 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005362 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | -0.004063 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004417 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.005783 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.008330 |
|
||
| 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003597 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003512 |
|
||
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003297 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005245 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.010175 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.015623 |
|
||
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003350 |
|
||
| 8 1 1 1 | 1 1 2 2 | 2 6 | (-) 598 | 0.004222 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.013946 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | -0.006416 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.005547 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004224 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004811 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.004198 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.005574 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005907 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006268 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003851 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.004321 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.003936 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006282 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005945 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | -0.004963 |
|
||
| 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.005042 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004765 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.007153 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.004026 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.015288 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005453 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.012341 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003762 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004224 |
|
||
| 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.005042 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004765 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.007153 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.004026 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | -0.010175 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.015623 |
|
||
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.003350 |
|
||
| 6 2 3 2 | 3 2 1 1 | 8 12 | (-) 658 | 0.004222 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004811 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.004198 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.005574 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006268 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.008587 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.012341 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003762 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.015288 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005453 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.013946 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | -0.006416 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005907 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003851 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.004321 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.003936 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006282 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | -0.004963 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.004105 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.005547 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003615 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.199349
|
||
|
||
|
||
Printed all double excitations greater than 0.003225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9221 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1728 % / 0.9051 %
|
||
|
||
||T1||/||T2|| : 9.5799
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.692530 |
|
||
| 7 2 | 1 1 | 3 | | -0.692530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.035062 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.035062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.198919
|
||
|
||
|
||
Printed all double excitations greater than 0.020764
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.0185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4755 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5787 % / 96.9458 %
|
||
|
||
||T1||/||T2|| : 0.1593
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | 0.133649 |
|
||
| 8 1 | 1 2 | 2 | | -0.082012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.663629 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.663629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9515
|
||
|
||
|
||
Printed all single excitations greater than 0.031467
|
||
|
||
|
||
Printed all double excitations greater than 0.197509
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -106.9500911471241693
|
||
Iter. 1: Coupled cluster CC3 energy : -106.9538325120073665
|
||
Iter. 2: Coupled cluster CC3 energy : -106.9540034899409306
|
||
Iter. 3: Coupled cluster CC3 energy : -106.9540630248624637
|
||
Iter. 4: Coupled cluster CC3 energy : -106.9540648597608197
|
||
Iter. 5: Coupled cluster CC3 energy : -106.9540644132891885
|
||
Iter. 6: Coupled cluster CC3 energy : -106.9540644399006766
|
||
Iter. 7: Coupled cluster CC3 energy : -106.9540644410050731
|
||
|
||
CC3 energy converged to within 0.10D-07 is -106.954064441005
|
||
Final 2-norm of the CC vector function: 5.57370805D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -106.7278807944
|
||
|
||
Total RSTAR energy: -106.9500911471
|
||
|
||
Total CC3 energy: -106.9540644410
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1001
|
||
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= 1.084566
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8712162007 23.7069987665
|
||
2 0.9658602677 26.2823948363
|
||
3 1.0842982816 29.5052571385
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.082848240331145
|
||
@@ 1 2 -105.988204173351747
|
||
@@ 1 3 -105.869766159416017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7626 %
|
||
|
||
Double Excitation Contribution : 4.2374 %
|
||
|
||
||T1||/||T2|| : 4.7539
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.941649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.068527 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.045806 |
|
||
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.068875 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.054391 |
|
||
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.042043 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.054391 |
|
||
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.042043 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.048306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.195717
|
||
|
||
Printed all double excitations greater than 0.041170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9202 %
|
||
|
||
Double Excitation Contribution : 5.0798 %
|
||
|
||
||T1||/||T2|| : 4.3227
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.929922 |
|
||
| 5 5 | 1 1 | 15 | | 0.211632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.064004 |
|
||
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.050419 |
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.052832 |
|
||
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.058122 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.069265 |
|
||
| 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.047698 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.069265 |
|
||
| 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.047698 |
|
||
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.055591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.194854
|
||
|
||
Printed all double excitations greater than 0.045077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9226 %
|
||
|
||
Double Excitation Contribution : 5.0774 %
|
||
|
||
||T1||/||T2|| : 4.3238
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.954160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.065942 |
|
||
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.065942 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.062627 |
|
||
| 1 6 5 2 | 2 2 1 1 | 20 14 | 624 | -0.045883 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.062627 |
|
||
| 1 7 5 3 | 2 2 1 1 | 20 17 | 627 | -0.045883 |
|
||
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.055732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.194856
|
||
|
||
Printed all double excitations greater than 0.045066
|
||
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= 1.084298
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.871216 23.706992
|
||
2 0.965860 26.282389
|
||
3 1.084298 29.505253
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -105.869766326492694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7626 %
|
||
|
||
Double Excitation Contribution : 4.2374 %
|
||
|
||
||T1||/||T2|| : 4.7539
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.941650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.068527 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.045806 |
|
||
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.068875 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.054391 |
|
||
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.042043 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.054391 |
|
||
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.042043 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.048306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.195717
|
||
|
||
Printed all double excitations greater than 0.041170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9202 %
|
||
|
||
Double Excitation Contribution : 5.0798 %
|
||
|
||
||T1||/||T2|| : 4.3227
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.929922 |
|
||
| 5 5 | 1 1 | 15 | | 0.211631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.064004 |
|
||
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.050419 |
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.052832 |
|
||
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.058122 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.069265 |
|
||
| 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.047698 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.069265 |
|
||
| 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.047698 |
|
||
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.055591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.194854
|
||
|
||
Printed all double excitations greater than 0.045077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9226 %
|
||
|
||
Double Excitation Contribution : 5.0774 %
|
||
|
||
||T1||/||T2|| : 4.3238
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.954160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.065942 |
|
||
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.065942 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.062627 |
|
||
| 1 6 5 2 | 2 2 1 1 | 20 14 | 624 | -0.045883 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.062627 |
|
||
| 1 7 5 3 | 2 2 1 1 | 20 17 | 627 | -0.045883 |
|
||
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.055732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.194856
|
||
|
||
Printed all double excitations greater than 0.045066
|
||
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= 0.965860
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.871175 23.705889
|
||
2 0.965856 26.282283
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -105.988208275876602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7808 %
|
||
|
||
Double Excitation Contribution : 4.2192 %
|
||
|
||
||T1||/||T2|| : 4.7646
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.941718 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.068396 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.045706 |
|
||
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.068631 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.054162 |
|
||
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.041982 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.054162 |
|
||
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.041982 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.048202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.195735
|
||
|
||
Printed all double excitations greater than 0.041082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9480 %
|
||
|
||
Double Excitation Contribution : 5.0520 %
|
||
|
||
||T1||/||T2|| : 4.3352
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.930061 |
|
||
| 5 5 | 1 1 | 15 | | 0.211744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.063826 |
|
||
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.050267 |
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.052635 |
|
||
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.057976 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.069021 |
|
||
| 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.047642 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.069021 |
|
||
| 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.047642 |
|
||
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.055461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.194883
|
||
|
||
Printed all double excitations greater than 0.044953
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.871175
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.871146 23.705095
|
||
|
||
Converged root to diff. 0.000029 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -106.082918203477234
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7944 %
|
||
|
||
Double Excitation Contribution : 4.2056 %
|
||
|
||
||T1||/||T2|| : 4.7726
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.941806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.068292 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.045637 |
|
||
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.068446 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.053993 |
|
||
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.041938 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.053993 |
|
||
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.041938 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.048130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.195749
|
||
|
||
Printed all double excitations greater than 0.041015
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
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= 1.005145
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7686363577 20.9156592472
|
||
2 0.9473188170 25.7778562977
|
||
3 1.0056413434 27.3648929718
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.185428083302497
|
||
@@ 1 2 -106.006745624042608
|
||
@@ 1 3 -105.948423097638894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3784 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1457 % / 0.4759 %
|
||
|
||
||T1||/||T2|| : 12.6438
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.469314 |
|
||
| 5 5 | 1 1 | 15 | | 0.855951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.019850 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.017142 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.016977 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.016977 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.018604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.199377
|
||
|
||
|
||
Printed all double excitations greater than 0.015769
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2246 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3921 % / 1.3833 %
|
||
|
||
||T1||/||T2|| : 7.4381
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.873985 |
|
||
| 5 5 | 1 1 | 15 | | 0.463595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.049417 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.028845 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.028845 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.035121 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.035121 |
|
||
| 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.028983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198217
|
||
|
||
|
||
Printed all double excitations greater than 0.026649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4884 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4336 % / 1.0780 %
|
||
|
||
||T1||/||T2|| : 8.0718
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.947565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 5 1 | 1 1 1 2 | 11 3 | (+) 268 | 0.026378 |
|
||
| 6 2 5 1 | 1 1 1 2 | 11 3 | (-) 268 | 0.026640 |
|
||
| 7 3 5 1 | 1 1 1 2 | 11 3 | (+) 359 | 0.026378 |
|
||
| 7 3 5 1 | 1 1 1 2 | 11 3 | (-) 359 | 0.026640 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.024837 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.031292 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.031292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9504
|
||
|
||
|
||
Printed all single excitations greater than 0.198483
|
||
|
||
|
||
Printed all double excitations greater than 0.024590
|
||
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= 1.005641
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.768637 20.915669
|
||
2 0.947320 25.777883
|
||
3 1.005642 27.364912
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -105.948422413389480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3784 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1457 % / 0.4759 %
|
||
|
||
||T1||/||T2|| : 12.6438
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.469315 |
|
||
| 5 5 | 1 1 | 15 | | 0.855951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.019850 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.017142 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.016977 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.016977 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.018604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.199377
|
||
|
||
|
||
Printed all double excitations greater than 0.015769
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2246 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3921 % / 1.3833 %
|
||
|
||
||T1||/||T2|| : 7.4381
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.873985 |
|
||
| 5 5 | 1 1 | 15 | | 0.463596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.049417 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.028845 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.028845 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.035121 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.035121 |
|
||
| 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.028983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198217
|
||
|
||
|
||
Printed all double excitations greater than 0.026649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4884 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4336 % / 1.0780 %
|
||
|
||
||T1||/||T2|| : 8.0718
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.947565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 5 1 | 1 1 1 2 | 11 3 | (+) 268 | 0.026378 |
|
||
| 6 2 5 1 | 1 1 1 2 | 11 3 | (-) 268 | 0.026640 |
|
||
| 7 3 5 1 | 1 1 1 2 | 11 3 | (+) 359 | 0.026378 |
|
||
| 7 3 5 1 | 1 1 1 2 | 11 3 | (-) 359 | 0.026640 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.024837 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.031292 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.031292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9504
|
||
|
||
|
||
Printed all single excitations greater than 0.198483
|
||
|
||
|
||
Printed all double excitations greater than 0.024590
|
||
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= 0.947320
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.768616 20.915113
|
||
2 0.947311 25.777636
|
||
|
||
Converged root to diff. 0.000009 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -106.006753714828363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3793 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1454 % / 0.4753 %
|
||
|
||
||T1||/||T2|| : 12.6536
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.469323 |
|
||
| 5 5 | 1 1 | 15 | | 0.855958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.019824 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.017120 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.016954 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.016954 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.018584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.199378
|
||
|
||
|
||
Printed all double excitations greater than 0.015757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7776 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2295 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3909 % / 1.3795 %
|
||
|
||
||T1||/||T2|| : 7.4486
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.874019 |
|
||
| 5 5 | 1 1 | 15 | | 0.463586 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.049334 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.028783 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.028783 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.035065 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.035065 |
|
||
| 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.028945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198222
|
||
|
||
|
||
Printed all double excitations greater than 0.026612
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.768616
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.768560 20.913588
|
||
|
||
Converged root to diff. 0.000056 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -106.185504205413295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3821 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1445 % / 0.4734 %
|
||
|
||
||T1||/||T2|| : 12.6825
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.469261 |
|
||
| 5 5 | 1 1 | 15 | | 0.856024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.019745 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.017057 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.016889 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.016889 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.018525 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.199381
|
||
|
||
|
||
Printed all double excitations greater than 0.015721
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
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= 1.251001
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6893513423 18.7582042319
|
||
2 0.8771447179 23.8683219252
|
||
3 1.2494126287 33.9982470771
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.264713098669532
|
||
@@ 2 2 -106.076919723151690
|
||
@@ 2 3 -105.704651812278343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6109 %
|
||
|
||
Double Excitation Contribution : 4.3891 %
|
||
|
||
||T1||/||T2|| : 4.6673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.970397 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044497 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.096802 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.050945 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.065571 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.046051 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.195562
|
||
|
||
Printed all double excitations greater than 0.041901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6173 %
|
||
|
||
Double Excitation Contribution : 4.3827 %
|
||
|
||
||T1||/||T2|| : 4.6708
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.973299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.046070 |
|
||
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.081651 |
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.045177 |
|
||
| 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.044555 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.049239 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.059652 |
|
||
| 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.043937 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.062359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.195568
|
||
|
||
Printed all double excitations greater than 0.041870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.9982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4766 %
|
||
|
||
Double Excitation Contribution : 5.5234 %
|
||
|
||
||T1||/||T2|| : 4.1358
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | 0.964129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.049176 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.079648 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.090318 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.060182 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | -0.047827 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.067023 |
|
||
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.054565 |
|
||
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.067911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.194398
|
||
|
||
Printed all double excitations greater than 0.047004
|
||
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= 1.249413
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.689351 18.758190
|
||
2 0.877144 23.868295
|
||
3 1.249413 33.998257
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -105.704651463572503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6109 %
|
||
|
||
Double Excitation Contribution : 4.3891 %
|
||
|
||
||T1||/||T2|| : 4.6673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.970397 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044497 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.096802 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.050945 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.065571 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.046051 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.195562
|
||
|
||
Printed all double excitations greater than 0.041901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6173 %
|
||
|
||
Double Excitation Contribution : 4.3827 %
|
||
|
||
||T1||/||T2|| : 4.6708
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.973299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.046070 |
|
||
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.081651 |
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.045177 |
|
||
| 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.044555 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.049239 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.059652 |
|
||
| 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.043937 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.062360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.195568
|
||
|
||
Printed all double excitations greater than 0.041870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.9983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4766 %
|
||
|
||
Double Excitation Contribution : 5.5234 %
|
||
|
||
||T1||/||T2|| : 4.1358
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | 0.964129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.049176 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.079648 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.090318 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.060182 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | -0.047827 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.067023 |
|
||
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.054565 |
|
||
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.067911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.194398
|
||
|
||
Printed all double excitations greater than 0.047004
|
||
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= 0.877144
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.689310 18.757067
|
||
2 0.877037 23.865390
|
||
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= 0.877037
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.689310 18.757066
|
||
2 0.877037 23.865389
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -106.077027508908031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6661 %
|
||
|
||
Double Excitation Contribution : 4.3339 %
|
||
|
||
||T1||/||T2|| : 4.6983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.970703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044108 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.095826 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.050794 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.064807 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.045889 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.195618
|
||
|
||
Printed all double excitations greater than 0.041636
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6777 %
|
||
|
||
Double Excitation Contribution : 4.3223 %
|
||
|
||
||T1||/||T2|| : 4.7049
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.973627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.045566 |
|
||
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.080919 |
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.044714 |
|
||
| 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.044398 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.048876 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.059088 |
|
||
| 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.043797 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.061713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.195630
|
||
|
||
Printed all double excitations greater than 0.041580
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.689310
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.689295 18.756678
|
||
|
||
Converged root to diff. 0.000014 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -106.264769192598308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6896 %
|
||
|
||
Double Excitation Contribution : 4.3104 %
|
||
|
||
||T1||/||T2|| : 4.7116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.970832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.043941 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.095414 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.050726 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.064490 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.045817 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.195642
|
||
|
||
Printed all double excitations greater than 0.041523
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
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= 1.236319
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5887277509 16.0200970257
|
||
2 0.8505710576 23.1452158451
|
||
3 1.2351789399 33.6109287028
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.365336690072013
|
||
@@ 2 2 -106.103493383448225
|
||
@@ 2 3 -105.718885501065017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1566 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1479 % / 0.6955 %
|
||
|
||
||T1||/||T2|| : 10.8430
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.978850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018673 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.020612 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.031358 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.022814 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.199155
|
||
|
||
|
||
Printed all double excitations greater than 0.018367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7985 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2474 % / 0.9541 %
|
||
|
||
||T1||/||T2|| : 9.0680
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.986002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.022944 |
|
||
| 6 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.022094 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.028286 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.031672 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.031398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.198795
|
||
|
||
|
||
Printed all double excitations greater than 0.021923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.6109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5866 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2029 % / 1.2105 %
|
||
|
||
||T1||/||T2|| : 8.3516
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | 0.980358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.025179 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.043658 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.035193 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.028435 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.040034 |
|
||
| 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.026394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198582
|
||
|
||
|
||
Printed all double excitations greater than 0.023778
|
||
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= 1.235179
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.588727 16.020071
|
||
2 0.850570 23.145177
|
||
3 1.235178 33.610903
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -105.718886450002046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1566 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1479 % / 0.6955 %
|
||
|
||
||T1||/||T2|| : 10.8430
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.978850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018673 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.020612 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.031358 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.022814 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.199155
|
||
|
||
|
||
Printed all double excitations greater than 0.018367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7985 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2474 % / 0.9541 %
|
||
|
||
||T1||/||T2|| : 9.0680
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.986002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.022944 |
|
||
| 6 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.022094 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.028286 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.031672 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.031398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.198795
|
||
|
||
|
||
Printed all double excitations greater than 0.021923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.6109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5866 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2029 % / 1.2105 %
|
||
|
||
||T1||/||T2|| : 8.3516
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | 0.980358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.025179 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.043658 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.035193 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.028435 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.040034 |
|
||
| 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.026394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198582
|
||
|
||
|
||
Printed all double excitations greater than 0.023778
|
||
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= 0.850570
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.588657 16.018174
|
||
2 0.850481 23.142763
|
||
|
||
Converged root to diff. 0.000089 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -106.103583532913831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1660 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1462 % / 0.6878 %
|
||
|
||
||T1||/||T2|| : 10.9042
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.978929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018485 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.020553 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.031039 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.022741 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.199164
|
||
|
||
|
||
Printed all double excitations greater than 0.018265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8156 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2435 % / 0.9409 %
|
||
|
||
||T1||/||T2|| : 9.1341
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.986082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.022673 |
|
||
| 6 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.022023 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.028106 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.031385 |
|
||
| 8 1 3 5 | 1 3 1 1 | 13 21 | (-) 664 | 0.021810 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.031086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198812
|
||
|
||
|
||
Printed all double excitations greater than 0.021766
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.588657
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.588626 16.017334
|
||
|
||
Converged root to diff. 0.000031 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -106.365438242629892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1713 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1453 % / 0.6833 %
|
||
|
||
||T1||/||T2|| : 10.9397
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.978980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018390 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.020519 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.030849 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.022694 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.199170
|
||
|
||
|
||
Printed all double excitations greater than 0.018206
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
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= 1.251001
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6893513423 18.7582042319
|
||
2 0.8771447179 23.8683219252
|
||
3 1.2494126287 33.9982470771
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.264713098669532
|
||
@@ 3 2 -106.076919723151690
|
||
@@ 3 3 -105.704651812278328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6109 %
|
||
|
||
Double Excitation Contribution : 4.3891 %
|
||
|
||
||T1||/||T2|| : 4.6673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.970397 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044497 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.065571 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.046051 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.096802 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.050945 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.195562
|
||
|
||
Printed all double excitations greater than 0.041901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6173 %
|
||
|
||
Double Excitation Contribution : 4.3827 %
|
||
|
||
||T1||/||T2|| : 4.6708
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.973299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.046070 |
|
||
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.081651 |
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.045177 |
|
||
| 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.043937 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.049239 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.062359 |
|
||
| 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.044555 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.059652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.195568
|
||
|
||
Printed all double excitations greater than 0.041870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.9982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4766 %
|
||
|
||
Double Excitation Contribution : 5.5234 %
|
||
|
||
||T1||/||T2|| : 4.1358
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | 0.964129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.090318 |
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.049176 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.060182 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.079648 |
|
||
| 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | -0.047827 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.067023 |
|
||
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.067911 |
|
||
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.054565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.194398
|
||
|
||
Printed all double excitations greater than 0.047004
|
||
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= 1.249413
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.689351 18.758190
|
||
2 0.877144 23.868295
|
||
3 1.249413 33.998257
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -105.704651463572503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6109 %
|
||
|
||
Double Excitation Contribution : 4.3891 %
|
||
|
||
||T1||/||T2|| : 4.6673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.970397 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044497 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.065571 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.046051 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.096802 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.050945 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.195562
|
||
|
||
Printed all double excitations greater than 0.041901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6173 %
|
||
|
||
Double Excitation Contribution : 4.3827 %
|
||
|
||
||T1||/||T2|| : 4.6708
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.973299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.046070 |
|
||
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.081651 |
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.045177 |
|
||
| 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.043937 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.049239 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.062360 |
|
||
| 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.044555 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.059652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.195568
|
||
|
||
Printed all double excitations greater than 0.041870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.9983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4766 %
|
||
|
||
Double Excitation Contribution : 5.5234 %
|
||
|
||
||T1||/||T2|| : 4.1358
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | 0.964129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.090318 |
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.049176 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.060182 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.079648 |
|
||
| 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | -0.047827 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.067023 |
|
||
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.067911 |
|
||
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.054565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.194398
|
||
|
||
Printed all double excitations greater than 0.047004
|
||
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= 0.877144
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.689310 18.757067
|
||
2 0.877037 23.865390
|
||
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= 0.877037
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.689310 18.757066
|
||
2 0.877037 23.865389
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -106.077027508908031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6661 %
|
||
|
||
Double Excitation Contribution : 4.3339 %
|
||
|
||
||T1||/||T2|| : 4.6983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.970703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044108 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.064807 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.045889 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.095826 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.050794 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.195618
|
||
|
||
Printed all double excitations greater than 0.041636
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6777 %
|
||
|
||
Double Excitation Contribution : 4.3223 %
|
||
|
||
||T1||/||T2|| : 4.7049
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.973627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.045566 |
|
||
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.080919 |
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.044714 |
|
||
| 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.043797 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.048876 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.061713 |
|
||
| 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.044398 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.059088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.195630
|
||
|
||
Printed all double excitations greater than 0.041580
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.689310
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.689295 18.756678
|
||
|
||
Converged root to diff. 0.000014 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -106.264769192598308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6896 %
|
||
|
||
Double Excitation Contribution : 4.3104 %
|
||
|
||
||T1||/||T2|| : 4.7116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.970832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.043941 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.064490 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.045817 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.095414 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.050726 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.195642
|
||
|
||
Printed all double excitations greater than 0.041523
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
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= 1.236319
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5887277509 16.0200970257
|
||
2 0.8505710576 23.1452158451
|
||
3 1.2351789399 33.6109287028
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.365336690072013
|
||
@@ 3 2 -106.103493383448210
|
||
@@ 3 3 -105.718885501065003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1566 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1479 % / 0.6955 %
|
||
|
||
||T1||/||T2|| : 10.8430
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.978850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018673 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.031358 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.022814 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.020612 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.199155
|
||
|
||
|
||
Printed all double excitations greater than 0.018367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7985 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2474 % / 0.9541 %
|
||
|
||
||T1||/||T2|| : 9.0680
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.986002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.022944 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.028286 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.031398 |
|
||
| 5 1 3 5 | 6 3 1 1 | 13 21 | (-) 664 | 0.022094 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.031672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.198795
|
||
|
||
|
||
Printed all double excitations greater than 0.021923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.6109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5866 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2029 % / 1.2105 %
|
||
|
||
||T1||/||T2|| : 8.3516
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | 0.980358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.035193 |
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.025179 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.028435 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.043658 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.040034 |
|
||
| 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.026394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198582
|
||
|
||
|
||
Printed all double excitations greater than 0.023778
|
||
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= 1.235179
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.588727 16.020071
|
||
2 0.850570 23.145177
|
||
3 1.235178 33.610903
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -105.718886450002046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1566 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1479 % / 0.6955 %
|
||
|
||
||T1||/||T2|| : 10.8430
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.978850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018673 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.031358 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.022814 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.020612 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.199155
|
||
|
||
|
||
Printed all double excitations greater than 0.018367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7985 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2474 % / 0.9541 %
|
||
|
||
||T1||/||T2|| : 9.0680
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.986002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.022944 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.028286 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.031398 |
|
||
| 5 1 3 5 | 6 3 1 1 | 13 21 | (-) 664 | 0.022094 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.031672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.198795
|
||
|
||
|
||
Printed all double excitations greater than 0.021923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.6109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5866 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2029 % / 1.2105 %
|
||
|
||
||T1||/||T2|| : 8.3516
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | 0.980358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.035193 |
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.025179 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.028435 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.043658 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.040034 |
|
||
| 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.026394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198582
|
||
|
||
|
||
Printed all double excitations greater than 0.023778
|
||
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= 0.850570
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.588657 16.018174
|
||
2 0.850481 23.142763
|
||
|
||
Converged root to diff. 0.000089 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -106.103583532913831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1660 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1462 % / 0.6878 %
|
||
|
||
||T1||/||T2|| : 10.9042
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.978929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018485 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.031039 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.022741 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.020553 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.199164
|
||
|
||
|
||
Printed all double excitations greater than 0.018265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8156 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2435 % / 0.9409 %
|
||
|
||
||T1||/||T2|| : 9.1341
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.986082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.022673 |
|
||
| 7 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.021810 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.028106 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.031086 |
|
||
| 5 1 3 5 | 6 3 1 1 | 13 21 | (-) 664 | 0.022023 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.031385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198812
|
||
|
||
|
||
Printed all double excitations greater than 0.021766
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.588657
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.588626 16.017334
|
||
|
||
Converged root to diff. 0.000031 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -106.365438242629878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1713 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1453 % / 0.6833 %
|
||
|
||
||T1||/||T2|| : 10.9397
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.978980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018390 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.030849 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.022694 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.020519 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.199170
|
||
|
||
|
||
Printed all double excitations greater than 0.018206
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
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= 1.292083
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1602654242 31.5724282445
|
||
2 1.1648701488 31.6977291749
|
||
3 1.2211854416 33.2301462430
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -105.793799016766599
|
||
@@ 4 2 -105.789194292160602
|
||
@@ 4 3 -105.732878999404491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1497 %
|
||
|
||
Double Excitation Contribution : 3.8503 %
|
||
|
||
||T1||/||T2|| : 4.9972
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.693347 |
|
||
| 3 2 | 1 1 | 3 | | 0.693347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.043003 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.041356 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.043003 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.041356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.196112
|
||
|
||
Printed all double excitations greater than 0.039244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9630 %
|
||
|
||
Double Excitation Contribution : 4.0370 %
|
||
|
||
||T1||/||T2|| : 4.8755
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.692686 |
|
||
| 3 2 | 1 1 | 3 | | 0.692686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.042508 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.042508 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.043594 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.043594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.195921
|
||
|
||
Printed all double excitations greater than 0.040185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2301 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4439 %
|
||
|
||
Double Excitation Contribution : 99.5561 %
|
||
|
||
||T1||/||T2|| : 0.0668
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.052441 |
|
||
| 8 5 | 1 1 | 7 | | 0.039744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.716619 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.634190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.013326
|
||
|
||
Printed all double excitations greater than 0.199556
|
||
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= 1.221185
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.160286 31.572981
|
||
2 1.164891 31.698288
|
||
3 1.222571 33.267850
|
||
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= 1.222571
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.160286 31.572979
|
||
2 1.164891 31.698286
|
||
3 1.222544 33.267127
|
||
|
||
Converged root to diff. 0.000027 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -105.731519996724487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1617 %
|
||
|
||
Double Excitation Contribution : 3.8383 %
|
||
|
||
||T1||/||T2|| : 5.0053
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.693390 |
|
||
| 3 2 | 1 1 | 3 | | 0.693390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.042942 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.041292 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.042942 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.041292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.196124
|
||
|
||
Printed all double excitations greater than 0.039183
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9766 %
|
||
|
||
Double Excitation Contribution : 4.0234 %
|
||
|
||
||T1||/||T2|| : 4.8841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.692735 |
|
||
| 3 2 | 1 1 | 3 | | 0.692735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.042329 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.042329 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.043439 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.043439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.195935
|
||
|
||
Printed all double excitations greater than 0.040117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4459 %
|
||
|
||
Double Excitation Contribution : 99.5541 %
|
||
|
||
||T1||/||T2|| : 0.0669
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.052600 |
|
||
| 8 5 | 1 1 | 7 | | 0.039817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.716730 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.633821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
Printed all single excitations greater than 0.013355
|
||
|
||
Printed all double excitations greater than 0.199554
|
||
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= 1.164891
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.160302 31.573430
|
||
2 1.164907 31.698742
|
||
|
||
Converged root to diff. -0.000017 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -105.789157053591538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1709 %
|
||
|
||
Double Excitation Contribution : 3.8291 %
|
||
|
||
||T1||/||T2|| : 5.0116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.693423 |
|
||
| 3 2 | 1 1 | 3 | | 0.693423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.042899 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.041250 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.042899 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.041250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.196134
|
||
|
||
Printed all double excitations greater than 0.039136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9875 %
|
||
|
||
Double Excitation Contribution : 4.0125 %
|
||
|
||
||T1||/||T2|| : 4.8910
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.692774 |
|
||
| 3 2 | 1 1 | 3 | | 0.692774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.042190 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.042190 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.043288 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.043288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.195946
|
||
|
||
Printed all double excitations greater than 0.040063
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.160302
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.160302 31.573436
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -105.793761984915292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1709 %
|
||
|
||
Double Excitation Contribution : 3.8291 %
|
||
|
||
||T1||/||T2|| : 5.0116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.693423 |
|
||
| 3 2 | 1 1 | 3 | | 0.693423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.042899 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.041250 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.042899 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.041250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.196134
|
||
|
||
Printed all double excitations greater than 0.039136
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
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= 1.264590
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1405609225 31.0362414761
|
||
2 1.1665473399 31.7433678665
|
||
3 1.1932956328 32.4712259414
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -105.813503518537587
|
||
@@ 4 2 -105.787517101055300
|
||
@@ 4 3 -105.760768808162155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9125 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1949 % / 0.8926 %
|
||
|
||
||T1||/||T2|| : 9.5370
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.703166 |
|
||
| 3 2 | 1 1 | 3 | | 0.703166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004218 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004684 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004218 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.004900 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004684 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.004900 |
|
||
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.004861 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.009238 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.006185 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.011882 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.008007 |
|
||
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004629 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.007538 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.012477 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.004657 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.009179 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.018667 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.008537 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.006185 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.011882 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004629 |
|
||
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.004861 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.008007 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.009238 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004264 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007189 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004264 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008786 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007189 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.005936 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.012361 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.015587 |
|
||
| 7 1 5 2 | 2 3 1 1 | 12 7 | (-) 90 | 0.004248 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.007538 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.012477 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.018667 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | -0.004657 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.009179 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.008537 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.005936 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.012361 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.015587 |
|
||
| 1 6 3 5 | 1 2 1 1 | 6 12 | (-) 149 | -0.004248 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004251 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007593 |
|
||
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004738 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.017416 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004630 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005439 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.014474 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.018088 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004472 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.015661 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005208 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.012455 |
|
||
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004357 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.012877 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.020132 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.007044 |
|
||
| 8 1 5 1 | 1 2 1 2 | 7 7 | (-) 218 | -0.004336 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.006133 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.009782 |
|
||
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005208 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.007044 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004251 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.007593 |
|
||
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.004738 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.014474 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.018088 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.017416 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.012455 |
|
||
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004357 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004472 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.012877 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.020132 |
|
||
| 2 3 3 3 | 1 1 1 1 | 5 13 | (-) 258 | -0.004336 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | 0.006133 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | -0.009782 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004630 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.015661 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005439 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.005235 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.005444 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005302 |
|
||
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004703 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020254 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.009998 |
|
||
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.005235 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.005444 |
|
||
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004398 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004503 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005302 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004703 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020254 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.009998 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004503 |
|
||
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004398 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006487 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006487 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008484 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.005250 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.004515 |
|
||
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.004325 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.007748 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.006702 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.005874 |
|
||
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.004211 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.006232 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.005874 |
|
||
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | 0.004211 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.008484 |
|
||
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.004325 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.005250 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.004515 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.006232 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.007748 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.006702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.198910
|
||
|
||
|
||
Printed all double excitations greater than 0.004171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7723 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2056 % / 1.0221 %
|
||
|
||
||T1||/||T2|| : 8.9696
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.702751 |
|
||
| 3 2 | 1 1 | 3 | | 0.702751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.009635 |
|
||
| 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | 0.007829 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004787 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | 0.008711 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | 0.007829 |
|
||
| 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 29 | 0.006067 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005126 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | -0.004787 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | -0.005126 |
|
||
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.005076 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.009504 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.009504 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.008528 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.008690 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.013924 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.004739 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.009550 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.020304 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.008781 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | -0.009504 |
|
||
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.005076 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | -0.008528 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | -0.009504 |
|
||
| 4 1 2 2 | 1 3 1 1 | 5 7 | (+) 83 | 0.004591 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004912 |
|
||
| 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | 0.006013 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | -0.004912 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | 0.004912 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.004912 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.006228 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | -0.013679 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | 0.017048 |
|
||
| 7 1 5 2 | 2 3 1 1 | 12 7 | (-) 90 | -0.004691 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | -0.008690 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | -0.013924 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | -0.020304 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | 0.004739 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | 0.009550 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | 0.008781 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.006228 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.013679 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.017048 |
|
||
| 1 6 3 5 | 1 2 1 1 | 6 12 | (-) 149 | -0.004691 |
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.006992 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007643 |
|
||
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004778 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.019978 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004728 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005546 |
|
||
| 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | -0.007643 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | (-) 200 | -0.004468 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.014212 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.018032 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004509 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.017349 |
|
||
| 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | 0.007643 |
|
||
| 2 1 3 1 | 1 5 1 1 | 5 5 | (-) 202 | 0.004468 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005324 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.012306 |
|
||
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004468 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.012575 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.020149 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.007437 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.005955 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.009660 |
|
||
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005324 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | -0.007437 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | 0.007643 |
|
||
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | 0.004778 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.014212 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.018032 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.019978 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | -0.012306 |
|
||
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | 0.004468 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | -0.004509 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | -0.012575 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | 0.020149 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.005955 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.009660 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | -0.004728 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | 0.017349 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | 0.005546 |
|
||
| 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | -0.005546 |
|
||
| 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | 0.005546 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.004503 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.005538 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.005794 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | -0.005141 |
|
||
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | 0.004475 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.021650 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | 0.010346 |
|
||
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | -0.005538 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.005794 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | -0.004590 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005141 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004475 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.021650 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.010346 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004590 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006782 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | -0.006782 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008609 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.004923 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.004571 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.008420 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.008705 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.005645 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.005322 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.007230 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.005322 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.005645 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.008609 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.004923 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | -0.004571 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | -0.007230 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.008420 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | -0.008705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.198769
|
||
|
||
|
||
Printed all double excitations greater than 0.004432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.4712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0091 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2712 % / 98.7197 %
|
||
|
||
||T1||/||T2|| : 0.0095
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.006620 |
|
||
| 3 2 | 1 1 | 3 | | -0.006620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.709596 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.632579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9507
|
||
|
||
|
||
Printed all single excitations greater than 0.001905
|
||
|
||
|
||
Printed all double excitations greater than 0.199991
|
||
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= 1.193296
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.140574 31.036592
|
||
2 1.166571 31.744022
|
||
3 1.194681 32.508935
|
||
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= 1.194681
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.140575 31.036615
|
||
2 1.166572 31.744045
|
||
3 1.194655 32.508219
|
||
|
||
Converged root to diff. 0.000026 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -105.759409345725444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9157 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1943 % / 0.8901 %
|
||
|
||
||T1||/||T2|| : 9.5510
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.703177 |
|
||
| 3 2 | 1 1 | 3 | | 0.703177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004215 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004686 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004215 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.004907 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004686 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.004907 |
|
||
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.004853 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.009232 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.006181 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.011874 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.007992 |
|
||
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004628 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.007526 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.012463 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.004660 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.009176 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.018608 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.008524 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.006181 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.011874 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004628 |
|
||
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.004853 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.007992 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.009232 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004261 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007182 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004261 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008777 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007182 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.005920 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.012332 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.015560 |
|
||
| 7 1 5 2 | 2 3 1 1 | 12 7 | (-) 90 | 0.004245 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.007526 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.012463 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.018608 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | -0.004660 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.009176 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.008524 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.005920 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.012332 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.015560 |
|
||
| 1 6 3 5 | 1 2 1 1 | 6 12 | (-) 149 | -0.004245 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004248 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007588 |
|
||
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004738 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.017386 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004629 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005436 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.014441 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.018055 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004472 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.015635 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005189 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.012439 |
|
||
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004356 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.012849 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.020098 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.007039 |
|
||
| 8 1 5 1 | 1 2 1 2 | 7 7 | (-) 218 | -0.004336 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.006124 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.009775 |
|
||
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005189 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.007039 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004248 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.007588 |
|
||
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.004738 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.014441 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.018055 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.017386 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.012439 |
|
||
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004356 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004472 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.012849 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.020098 |
|
||
| 2 3 3 3 | 1 1 1 1 | 5 13 | (-) 258 | -0.004336 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | 0.006124 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | -0.009775 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004629 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.015635 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005436 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.005228 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.005442 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005297 |
|
||
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004701 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020218 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.009991 |
|
||
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.005228 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.005442 |
|
||
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004396 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004494 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005297 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004701 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020218 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.009991 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004494 |
|
||
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004396 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006496 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006496 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008472 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.005242 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.004515 |
|
||
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.004321 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.007738 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.006701 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.005863 |
|
||
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.004209 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.006223 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.005863 |
|
||
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | 0.004209 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.008472 |
|
||
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.004321 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.005242 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.004515 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.006223 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.007738 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.006701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.198913
|
||
|
||
|
||
Printed all double excitations greater than 0.004165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7769 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2048 % / 1.0183 %
|
||
|
||
||T1||/||T2|| : 8.9864
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.702767 |
|
||
| 3 2 | 1 1 | 3 | | 0.702767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.009637 |
|
||
| 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | 0.007813 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004786 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | 0.008693 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | 0.007813 |
|
||
| 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 29 | 0.006049 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005124 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | -0.004786 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | -0.005124 |
|
||
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.005068 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.009502 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.009502 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.008509 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.008679 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.013912 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.004739 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.009547 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.020239 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.008764 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | -0.009502 |
|
||
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.005068 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | -0.008509 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | -0.009502 |
|
||
| 4 1 2 2 | 1 3 1 1 | 5 7 | (+) 83 | 0.004580 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004911 |
|
||
| 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | 0.006006 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | -0.004911 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | 0.004911 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.004911 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.006210 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | -0.013652 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | 0.017018 |
|
||
| 7 1 5 2 | 2 3 1 1 | 12 7 | (-) 90 | -0.004691 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | -0.008679 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | -0.013912 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | -0.020239 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | 0.004739 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | 0.009547 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | 0.008764 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.006210 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.013652 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.017018 |
|
||
| 1 6 3 5 | 1 2 1 1 | 6 12 | (-) 149 | -0.004691 |
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.006911 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007640 |
|
||
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004778 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.019941 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004727 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005543 |
|
||
| 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | -0.007640 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | (-) 200 | -0.004464 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.014170 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.017992 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004509 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.017315 |
|
||
| 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | 0.007640 |
|
||
| 2 1 3 1 | 1 5 1 1 | 5 5 | (-) 202 | 0.004464 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005316 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.012285 |
|
||
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004464 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.012537 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.020110 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.007434 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.005952 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.009659 |
|
||
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005316 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | -0.007434 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | 0.007640 |
|
||
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | 0.004778 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.014170 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.017992 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.019941 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | -0.012285 |
|
||
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | 0.004464 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | -0.004509 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | -0.012537 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | 0.020110 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.005952 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.009659 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | -0.004727 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | 0.017315 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | 0.005543 |
|
||
| 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | -0.005543 |
|
||
| 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | 0.005543 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.004519 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.005526 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.005792 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | -0.005141 |
|
||
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | 0.004471 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.021548 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | 0.010318 |
|
||
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | -0.005526 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.005792 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | -0.004580 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005141 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004471 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.021548 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.010318 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004580 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006781 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | -0.006781 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008592 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.004921 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.004570 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.008411 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.008700 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.005634 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.005304 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.007223 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.005304 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.005634 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.008592 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.004921 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | -0.004570 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | -0.007223 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.008411 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | -0.008700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.198773
|
||
|
||
|
||
Printed all double excitations greater than 0.004424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.5082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0091 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2757 % / 98.7152 %
|
||
|
||
||T1||/||T2|| : 0.0095
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.006611 |
|
||
| 3 2 | 1 1 | 3 | | -0.006611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.709732 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.632125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9505
|
||
|
||
|
||
Printed all single excitations greater than 0.001903
|
||
|
||
|
||
Printed all double excitations greater than 0.199991
|
||
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= 1.166572
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.140579 31.036726
|
||
2 1.166580 31.744265
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -105.787484144240267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9173 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1940 % / 0.8887 %
|
||
|
||
||T1||/||T2|| : 9.5583
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.703182 |
|
||
| 3 2 | 1 1 | 3 | | 0.703182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004217 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004685 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004217 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.004902 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004685 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.004902 |
|
||
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.004849 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.009234 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.006183 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.011875 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.007984 |
|
||
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004629 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.007522 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.012460 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.004659 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.009175 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.018561 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.008512 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.006183 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.011875 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004629 |
|
||
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.004849 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.007984 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.009234 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004262 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007184 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004262 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008781 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007184 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.005911 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.012317 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.015545 |
|
||
| 7 1 5 2 | 2 3 1 1 | 12 7 | (-) 90 | 0.004243 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.007522 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.012460 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.018561 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | -0.004659 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.009175 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.008512 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.005911 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.012317 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.015545 |
|
||
| 1 6 3 5 | 1 2 1 1 | 6 12 | (-) 149 | -0.004243 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004250 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007588 |
|
||
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004739 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.017376 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004628 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005435 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.014423 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.018038 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004473 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.015628 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005192 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.012432 |
|
||
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004354 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.012831 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.020077 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.007039 |
|
||
| 8 1 5 1 | 1 2 1 2 | 7 7 | (-) 218 | -0.004336 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.006126 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.009776 |
|
||
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005192 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.007039 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004250 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.007588 |
|
||
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.004739 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.014423 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.018038 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.017376 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.012432 |
|
||
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004354 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004473 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.012831 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.020077 |
|
||
| 2 3 3 3 | 1 1 1 1 | 5 13 | (-) 258 | -0.004336 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | 0.006126 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | -0.009776 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004628 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.015628 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005435 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.005222 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.005441 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005298 |
|
||
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004700 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020186 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.009985 |
|
||
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.005222 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.005441 |
|
||
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004396 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004488 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005298 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004700 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020186 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.009985 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004488 |
|
||
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004396 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006489 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006489 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008463 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.005245 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.004514 |
|
||
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.004314 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.007738 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.006700 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.005853 |
|
||
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.004207 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.006223 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.005853 |
|
||
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | 0.004207 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.008463 |
|
||
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.004314 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.005245 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.004514 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.006223 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.007738 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.006700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.198914
|
||
|
||
|
||
Printed all double excitations greater than 0.004162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7783 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2046 % / 1.0172 %
|
||
|
||
||T1||/||T2|| : 8.9917
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.702772 |
|
||
| 3 2 | 1 1 | 3 | | 0.702772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.009627 |
|
||
| 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | 0.007808 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004786 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | 0.008688 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | 0.007808 |
|
||
| 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 29 | 0.006042 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005127 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | -0.004786 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | -0.005127 |
|
||
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.005065 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.009499 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.009499 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.008504 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.008675 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.013908 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.004738 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.009545 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.020215 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.008758 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | -0.009499 |
|
||
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.005065 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | -0.008504 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | -0.009499 |
|
||
| 4 1 2 2 | 1 3 1 1 | 5 7 | (+) 83 | 0.004578 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004911 |
|
||
| 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | 0.006002 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | -0.004911 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | 0.004911 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.004911 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.006205 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | -0.013643 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | 0.017008 |
|
||
| 7 1 5 2 | 2 3 1 1 | 12 7 | (-) 90 | -0.004690 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | -0.008675 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | -0.013908 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | -0.020215 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | 0.004738 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | 0.009545 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | 0.008758 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.006205 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.013643 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.017008 |
|
||
| 1 6 3 5 | 1 2 1 1 | 6 12 | (-) 149 | -0.004690 |
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.006901 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007637 |
|
||
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004776 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.019931 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004727 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005542 |
|
||
| 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | -0.007637 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | (-) 200 | -0.004463 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.014159 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.017982 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004507 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.017306 |
|
||
| 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | 0.007637 |
|
||
| 2 1 3 1 | 1 5 1 1 | 5 5 | (-) 202 | 0.004463 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005311 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.012280 |
|
||
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004463 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.012527 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.020099 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.007434 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.005950 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.009657 |
|
||
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005311 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | -0.007434 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | 0.007637 |
|
||
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | 0.004776 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.014159 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.017982 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.019931 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | -0.012280 |
|
||
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | 0.004463 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | -0.004507 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | -0.012527 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | 0.020099 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.005950 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.009657 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | -0.004727 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | 0.017306 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | 0.005542 |
|
||
| 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | -0.005542 |
|
||
| 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | 0.005542 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.004514 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.005523 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.005791 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | -0.005140 |
|
||
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | 0.004469 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.021523 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | 0.010311 |
|
||
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | -0.005523 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.005791 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | -0.004578 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005140 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004469 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.021523 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.010311 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004578 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006784 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | -0.006784 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008587 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.004918 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.004570 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.008407 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.008700 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.005630 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.005298 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.007220 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.005298 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.005630 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.008587 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.004918 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | -0.004570 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | -0.007220 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.008407 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | -0.008700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.198774
|
||
|
||
|
||
Printed all double excitations greater than 0.004421
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.140579
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.140582 31.036828
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -105.813481967738454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0368 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9184 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1938 % / 0.8879 %
|
||
|
||
||T1||/||T2|| : 9.5631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.703186 |
|
||
| 3 2 | 1 1 | 3 | | 0.703186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004214 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004686 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004214 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.004905 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004686 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.004905 |
|
||
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.004846 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.009231 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.006181 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.011872 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.007980 |
|
||
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004629 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.007519 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.012458 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.004659 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.009175 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.018537 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.008506 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.006181 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.011872 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004629 |
|
||
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.004846 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.007980 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.009231 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004261 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007182 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004261 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008777 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007182 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.005906 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.012308 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.015537 |
|
||
| 7 1 5 2 | 2 3 1 1 | 12 7 | (-) 90 | 0.004242 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.007519 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.012458 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.018537 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | -0.004659 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.009175 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.008506 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.005906 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.012308 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.015537 |
|
||
| 1 6 3 5 | 1 2 1 1 | 6 12 | (-) 149 | -0.004242 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004248 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007586 |
|
||
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004738 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.017369 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004627 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005434 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.014414 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.018029 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004472 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.015622 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005187 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.012428 |
|
||
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004354 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.012822 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.020067 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.007038 |
|
||
| 8 1 5 1 | 1 2 1 2 | 7 7 | (-) 218 | -0.004336 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.006124 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.009774 |
|
||
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005187 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.007038 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004248 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.007586 |
|
||
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.004738 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.014414 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.018029 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.017369 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.012428 |
|
||
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004354 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004472 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.012822 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.020067 |
|
||
| 2 3 3 3 | 1 1 1 1 | 5 13 | (-) 258 | -0.004336 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | 0.006124 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | -0.009774 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004627 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.015622 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005434 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.005219 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.005440 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005298 |
|
||
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004700 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020167 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.009979 |
|
||
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.005219 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.005440 |
|
||
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004395 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004486 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005298 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004700 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020167 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.009979 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004486 |
|
||
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004395 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006492 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006492 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008458 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.005242 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.004514 |
|
||
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.004311 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.007735 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.006699 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.005848 |
|
||
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.004206 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.006220 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.005848 |
|
||
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | 0.004206 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.008458 |
|
||
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.004311 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.005242 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.004514 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.006220 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.007735 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.006699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.198915
|
||
|
||
|
||
Printed all double excitations greater than 0.004160
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.948436
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8545353482 23.2530896816
|
||
2 0.9474959752 25.7826770177
|
||
3 0.9491125905 25.8266673588
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -106.099529092776194
|
||
@@ 5 2 -106.006568465835883
|
||
@@ 5 3 -106.004951850499509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3670 %
|
||
|
||
Double Excitation Contribution : 4.6330 %
|
||
|
||
||T1||/||T2|| : 4.5370
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | -0.421067 |
|
||
| 5 1 | 1 2 | 7 | | 0.868996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.087868 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.100272 |
|
||
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.047753 |
|
||
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.046739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.195312
|
||
|
||
Printed all double excitations greater than 0.043049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8141 %
|
||
|
||
Double Excitation Contribution : 4.1859 %
|
||
|
||
||T1||/||T2|| : 4.7843
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.684033 |
|
||
| 7 3 | 1 1 | 16 | | -0.684033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.078185 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.078185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.195769
|
||
|
||
Printed all double excitations greater than 0.040919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5965 %
|
||
|
||
Double Excitation Contribution : 5.4035 %
|
||
|
||
||T1||/||T2|| : 4.1841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.880645 |
|
||
| 5 1 | 1 2 | 7 | | 0.388646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.048881 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.071517 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.071517 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.048881 |
|
||
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.097165 |
|
||
| 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.056272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.194521
|
||
|
||
Printed all double excitations greater than 0.046491
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.949113
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.854536 23.253096
|
||
2 0.947496 25.782674
|
||
3 0.949113 25.826676
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -106.004951517048653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3670 %
|
||
|
||
Double Excitation Contribution : 4.6330 %
|
||
|
||
||T1||/||T2|| : 4.5370
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | -0.421069 |
|
||
| 5 1 | 1 2 | 7 | | 0.868996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.087868 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.100272 |
|
||
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.047753 |
|
||
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.046739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.195312
|
||
|
||
Printed all double excitations greater than 0.043049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8141 %
|
||
|
||
Double Excitation Contribution : 4.1859 %
|
||
|
||
||T1||/||T2|| : 4.7843
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.684033 |
|
||
| 7 3 | 1 1 | 16 | | -0.684033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.078185 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.078185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.195769
|
||
|
||
Printed all double excitations greater than 0.040919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5965 %
|
||
|
||
Double Excitation Contribution : 5.4035 %
|
||
|
||
||T1||/||T2|| : 4.1841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.880644 |
|
||
| 5 1 | 1 2 | 7 | | 0.388648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.048881 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.071517 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.071517 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.048881 |
|
||
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.097164 |
|
||
| 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.056272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.194521
|
||
|
||
Printed all double excitations greater than 0.046491
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.947496
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.854535 23.253081
|
||
2 0.947496 25.782681
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -106.006568321006441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3670 %
|
||
|
||
Double Excitation Contribution : 4.6330 %
|
||
|
||
||T1||/||T2|| : 4.5370
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | -0.421069 |
|
||
| 5 1 | 1 2 | 7 | | 0.868996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.087868 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.100272 |
|
||
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.047753 |
|
||
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.046739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.195312
|
||
|
||
Printed all double excitations greater than 0.043049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8141 %
|
||
|
||
Double Excitation Contribution : 4.1859 %
|
||
|
||
||T1||/||T2|| : 4.7843
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.684033 |
|
||
| 7 3 | 1 1 | 16 | | -0.684033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.078185 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.078185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.195769
|
||
|
||
Printed all double excitations greater than 0.040919
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.854535
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.854532 23.253007
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -106.099532137718001
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3809 %
|
||
|
||
Double Excitation Contribution : 4.6191 %
|
||
|
||
||T1||/||T2|| : 4.5442
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | -0.421018 |
|
||
| 5 1 | 1 2 | 7 | | 0.869100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.087713 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.100053 |
|
||
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.047716 |
|
||
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.046704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.195326
|
||
|
||
Printed all double excitations greater than 0.042984
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.915799
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7780363477 21.1714459864
|
||
2 0.8802271176 23.9521982900
|
||
3 0.9164867486 24.9388730397
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -106.176028093309938
|
||
@@ 5 2 -106.073837323370000
|
||
@@ 5 3 -106.037577692397875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3717 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1176 % / 0.5107 %
|
||
|
||
||T1||/||T2|| : 12.5761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | -0.564415 |
|
||
| 1 5 | 2 1 | 20 | | -0.200457 |
|
||
| 5 1 | 1 2 | 7 | | 0.781827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.018148 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.015944 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.015944 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.016326 |
|
||
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.016533 |
|
||
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.016533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.199371
|
||
|
||
|
||
Printed all double excitations greater than 0.015853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2636 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1892 % / 0.5471 %
|
||
|
||
||T1||/||T2|| : 11.6103
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.679233 |
|
||
| 7 3 | 1 1 | 16 | | 0.679233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.017283 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.017283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
|
||
Printed all single excitations greater than 0.199262
|
||
|
||
|
||
Printed all double excitations greater than 0.017163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2650 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1587 % / 0.5763 %
|
||
|
||
||T1||/||T2|| : 11.6209
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.689156 |
|
||
| 7 3 | 1 1 | 16 | | -0.689156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.017574 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.017574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.199264
|
||
|
||
|
||
Printed all double excitations greater than 0.017147
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.916487
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.778037 21.171461
|
||
2 0.880228 23.952212
|
||
3 0.916487 24.938888
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -106.037577154713446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3717 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1176 % / 0.5107 %
|
||
|
||
||T1||/||T2|| : 12.5761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | -0.564415 |
|
||
| 1 5 | 2 1 | 20 | | -0.200457 |
|
||
| 5 1 | 1 2 | 7 | | 0.781827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.018148 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.015944 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.015944 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.016326 |
|
||
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.016533 |
|
||
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.016533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.199371
|
||
|
||
|
||
Printed all double excitations greater than 0.015853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2636 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1892 % / 0.5471 %
|
||
|
||
||T1||/||T2|| : 11.6103
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.679233 |
|
||
| 7 3 | 1 1 | 16 | | 0.679233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.017283 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.017283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
|
||
Printed all single excitations greater than 0.199262
|
||
|
||
|
||
Printed all double excitations greater than 0.017163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2650 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1587 % / 0.5763 %
|
||
|
||
||T1||/||T2|| : 11.6209
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.689156 |
|
||
| 7 3 | 1 1 | 16 | | -0.689156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.017574 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.017574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.199264
|
||
|
||
|
||
Printed all double excitations greater than 0.017147
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.880228
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.778023 21.171093
|
||
2 0.880221 23.952036
|
||
|
||
Converged root to diff. 0.000006 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -106.073843295301472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3723 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1174 % / 0.5102 %
|
||
|
||
||T1||/||T2|| : 12.5826
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | -0.564386 |
|
||
| 1 5 | 2 1 | 20 | | -0.200452 |
|
||
| 5 1 | 1 2 | 7 | | 0.781855 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.018134 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.015929 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.015929 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.016312 |
|
||
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.016515 |
|
||
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.016515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.199371
|
||
|
||
|
||
Printed all double excitations greater than 0.015845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2644 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1890 % / 0.5466 %
|
||
|
||
||T1||/||T2|| : 11.6164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.679233 |
|
||
| 7 3 | 1 1 | 16 | | 0.679233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.017270 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.017270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
|
||
Printed all single excitations greater than 0.199263
|
||
|
||
|
||
Printed all double excitations greater than 0.017154
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.778023
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.777989 21.170151
|
||
|
||
Converged root to diff. 0.000035 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -106.176075693171811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3741 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1170 % / 0.5089 %
|
||
|
||
||T1||/||T2|| : 12.6008
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | -0.564327 |
|
||
| 1 5 | 2 1 | 20 | | -0.200420 |
|
||
| 5 1 | 1 2 | 7 | | 0.781921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.018099 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.015890 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.015890 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.016265 |
|
||
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.016471 |
|
||
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.016471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.199373
|
||
|
||
|
||
Printed all double excitations greater than 0.015822
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.189102
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6705705646 18.2471532745
|
||
2 0.8508305768 23.1522777238
|
||
3 1.1877148783 32.3193658856
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -106.283493876358193
|
||
@@ 6 2 -106.103233864171699
|
||
@@ 6 3 -105.766349562694089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6258 %
|
||
|
||
Double Excitation Contribution : 4.3742 %
|
||
|
||
||T1||/||T2|| : 4.6756
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.964856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.091436 |
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.049275 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.061584 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.044010 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.059328 |
|
||
| 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.044279 |
|
||
| 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.045515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.195577
|
||
|
||
Printed all double excitations greater than 0.041829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9915 %
|
||
|
||
Double Excitation Contribution : 4.0085 %
|
||
|
||
||T1||/||T2|| : 4.8935
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.974996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.042913 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.060594 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.058767 |
|
||
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.043615 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.050368 |
|
||
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.071338 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.055846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.195950
|
||
|
||
Printed all double excitations greater than 0.040043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.3194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2077 %
|
||
|
||
Double Excitation Contribution : 5.7923 %
|
||
|
||
||T1||/||T2|| : 4.0329
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.965534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.067740 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.085489 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.058940 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.051292 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.067264 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.102461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.194121
|
||
|
||
Printed all double excitations greater than 0.048134
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.187715
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.670570 18.247125
|
||
2 0.850830 23.152269
|
||
3 1.187715 32.319361
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -105.766349752853756
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2471 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6258 %
|
||
|
||
Double Excitation Contribution : 4.3742 %
|
||
|
||
||T1||/||T2|| : 4.6756
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.964856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.091436 |
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.049275 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.061584 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.044010 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.059328 |
|
||
| 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.044279 |
|
||
| 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.045515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.195577
|
||
|
||
Printed all double excitations greater than 0.041829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9915 %
|
||
|
||
Double Excitation Contribution : 4.0085 %
|
||
|
||
||T1||/||T2|| : 4.8935
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.974996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.042913 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.060594 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.058767 |
|
||
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.043615 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.050368 |
|
||
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.071338 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.055846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.195950
|
||
|
||
Printed all double excitations greater than 0.040043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.3194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2077 %
|
||
|
||
Double Excitation Contribution : 5.7923 %
|
||
|
||
||T1||/||T2|| : 4.0329
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.965534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.067740 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.085489 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.058940 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.051292 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.067264 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.102461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.194121
|
||
|
||
Printed all double excitations greater than 0.048134
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.850830
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.670438 18.243535
|
||
2 0.850821 23.152024
|
||
|
||
Converged root to diff. 0.000009 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -106.103243200064000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6802 %
|
||
|
||
Double Excitation Contribution : 4.3198 %
|
||
|
||
||T1||/||T2|| : 4.7063
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.965134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.090661 |
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.049142 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.060982 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.043879 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.058964 |
|
||
| 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.043803 |
|
||
| 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.045119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.195632
|
||
|
||
Printed all double excitations greater than 0.041568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0353 %
|
||
|
||
Double Excitation Contribution : 3.9647 %
|
||
|
||
||T1||/||T2|| : 4.9217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.975229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.042794 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.060048 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.058285 |
|
||
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.043480 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.049986 |
|
||
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.070840 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.055425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.195995
|
||
|
||
Printed all double excitations greater than 0.039823
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.670438
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.670382 18.242034
|
||
|
||
Converged root to diff. 0.000055 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -106.283682019857238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7049 %
|
||
|
||
Double Excitation Contribution : 4.2951 %
|
||
|
||
||T1||/||T2|| : 4.7204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.965264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.090315 |
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.049080 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.060716 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.043817 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.058791 |
|
||
| 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.043593 |
|
||
| 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.044936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.195658
|
||
|
||
Printed all double excitations greater than 0.041449
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.175216
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6100182919 16.5994421166
|
||
2 0.8388772923 22.8270123056
|
||
3 1.1744603158 31.9586908920
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -106.344046149082075
|
||
@@ 6 2 -106.115187148712167
|
||
@@ 6 3 -105.779604125227024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0374 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1948 % / 0.7678 %
|
||
|
||
||T1||/||T2|| : 10.1435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.974923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.020800 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.032356 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.023148 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.026190 |
|
||
| 5 1 2 1 | 1 5 1 1 | 7 5 | (-) 366 | 0.019884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.199035
|
||
|
||
|
||
Printed all double excitations greater than 0.019622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9712 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1605 % / 0.8683 %
|
||
|
||
||T1||/||T2|| : 9.8082
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.986925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.021627 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.030534 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.030822 |
|
||
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.021825 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021398 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.032591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198969
|
||
|
||
|
||
Printed all double excitations greater than 0.020286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.9587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3731 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3038 % / 1.3230 %
|
||
|
||
||T1||/||T2|| : 7.7761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.982466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.027475 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.028769 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.044805 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.031237 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.026133 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.039592 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.037529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.198366
|
||
|
||
|
||
Printed all double excitations greater than 0.025510
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.174460
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.610017 16.599418
|
||
2 0.838877 22.826997
|
||
3 1.174459 31.958662
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -105.779605182513265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0374 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1948 % / 0.7678 %
|
||
|
||
||T1||/||T2|| : 10.1435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.974923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.020800 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.032356 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.023148 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.026190 |
|
||
| 5 1 2 1 | 1 5 1 1 | 7 5 | (-) 366 | 0.019884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.199035
|
||
|
||
|
||
Printed all double excitations greater than 0.019622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9712 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1605 % / 0.8683 %
|
||
|
||
||T1||/||T2|| : 9.8082
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.986925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.021627 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.030534 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.030822 |
|
||
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.021825 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021398 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.032591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198969
|
||
|
||
|
||
Printed all double excitations greater than 0.020286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.9587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3731 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3038 % / 1.3230 %
|
||
|
||
||T1||/||T2|| : 7.7761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.982466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.027475 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.028769 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.044805 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.031237 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.026133 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.039592 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.037529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.198366
|
||
|
||
|
||
Printed all double excitations greater than 0.025510
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.838877
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.609917 16.596675
|
||
2 0.838859 22.826521
|
||
|
||
Converged root to diff. 0.000017 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -106.115205193329246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0485 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1924 % / 0.7591 %
|
||
|
||
||T1||/||T2|| : 10.2027
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.975010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.020750 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.032085 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.023088 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.026022 |
|
||
| 5 1 2 1 | 1 5 1 1 | 7 5 | (-) 366 | 0.019716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.199046
|
||
|
||
|
||
Printed all double excitations greater than 0.019509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9819 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1586 % / 0.8595 %
|
||
|
||
||T1||/||T2|| : 9.8601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.986972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.021577 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.030279 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.030586 |
|
||
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.021765 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021221 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.032390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198979
|
||
|
||
|
||
Printed all double excitations greater than 0.020180
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.609917
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.609867 16.595339
|
||
|
||
Converged root to diff. 0.000049 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -106.344196947043670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0550 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1910 % / 0.7540 %
|
||
|
||
||T1||/||T2|| : 10.2383
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.975060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.020719 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.031915 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.023046 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025928 |
|
||
| 5 1 2 1 | 1 5 1 1 | 7 5 | (-) 366 | 0.019617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.199053
|
||
|
||
|
||
Printed all double excitations greater than 0.019442
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.189102
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6705705646 18.2471532745
|
||
2 0.8508305768 23.1522777238
|
||
3 1.1877148783 32.3193658856
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -106.283493876358179
|
||
@@ 7 2 -106.103233864171699
|
||
@@ 7 3 -105.766349562694103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6258 %
|
||
|
||
Double Excitation Contribution : 4.3742 %
|
||
|
||
||T1||/||T2|| : 4.6756
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.964856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.061584 |
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.049275 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.044010 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.091436 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.059328 |
|
||
| 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.044279 |
|
||
| 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.045515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.195577
|
||
|
||
Printed all double excitations greater than 0.041829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9915 %
|
||
|
||
Double Excitation Contribution : 4.0085 %
|
||
|
||
||T1||/||T2|| : 4.8935
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.974996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.043615 |
|
||
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.042913 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.058767 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.060594 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.050368 |
|
||
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.071338 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.055846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.195950
|
||
|
||
Printed all double excitations greater than 0.040043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.3194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2077 %
|
||
|
||
Double Excitation Contribution : 5.7923 %
|
||
|
||
||T1||/||T2|| : 4.0329
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.965534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.067740 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.085489 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.067264 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.051292 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.058940 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.102461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.194121
|
||
|
||
Printed all double excitations greater than 0.048134
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.187715
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.670570 18.247125
|
||
2 0.850830 23.152269
|
||
3 1.187715 32.319361
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -105.766349752853742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2471 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6258 %
|
||
|
||
Double Excitation Contribution : 4.3742 %
|
||
|
||
||T1||/||T2|| : 4.6756
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.964856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.061584 |
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.049275 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.044010 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.091436 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.059328 |
|
||
| 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.044279 |
|
||
| 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.045515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.195577
|
||
|
||
Printed all double excitations greater than 0.041829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9915 %
|
||
|
||
Double Excitation Contribution : 4.0085 %
|
||
|
||
||T1||/||T2|| : 4.8935
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.974996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.043615 |
|
||
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.042913 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.058767 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.060594 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.050368 |
|
||
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.071338 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.055846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.195950
|
||
|
||
Printed all double excitations greater than 0.040043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.3194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2077 %
|
||
|
||
Double Excitation Contribution : 5.7923 %
|
||
|
||
||T1||/||T2|| : 4.0329
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.965534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.067740 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.085489 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.067264 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.051292 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.058940 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.102461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.194121
|
||
|
||
Printed all double excitations greater than 0.048134
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.850830
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.670438 18.243535
|
||
2 0.850821 23.152024
|
||
|
||
Converged root to diff. 0.000009 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -106.103243200064000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6802 %
|
||
|
||
Double Excitation Contribution : 4.3198 %
|
||
|
||
||T1||/||T2|| : 4.7063
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.965134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.060982 |
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.049142 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.043879 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.090661 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.058964 |
|
||
| 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.043803 |
|
||
| 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.045119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.195632
|
||
|
||
Printed all double excitations greater than 0.041568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0353 %
|
||
|
||
Double Excitation Contribution : 3.9647 %
|
||
|
||
||T1||/||T2|| : 4.9217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.975229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.043480 |
|
||
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.042794 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.058285 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.060048 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.049986 |
|
||
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.070840 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.055425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.195995
|
||
|
||
Printed all double excitations greater than 0.039823
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.670438
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.670382 18.242034
|
||
|
||
Converged root to diff. 0.000055 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -106.283682019857238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7049 %
|
||
|
||
Double Excitation Contribution : 4.2951 %
|
||
|
||
||T1||/||T2|| : 4.7204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.965264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.060716 |
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.049080 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.043817 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.090315 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.058791 |
|
||
| 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.043593 |
|
||
| 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.044936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.195658
|
||
|
||
Printed all double excitations greater than 0.041449
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.175216
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6100182919 16.5994421166
|
||
2 0.8388772923 22.8270123056
|
||
3 1.1744603158 31.9586908920
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -106.344046149082075
|
||
@@ 7 2 -106.115187148712167
|
||
@@ 7 3 -105.779604125227038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0374 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1948 % / 0.7678 %
|
||
|
||
||T1||/||T2|| : 10.1435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.974923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.032356 |
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.020800 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.023148 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.026190 |
|
||
| 8 1 2 1 | 1 5 1 1 | 7 5 | (-) 471 | 0.019884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.199035
|
||
|
||
|
||
Printed all double excitations greater than 0.019622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9712 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1605 % / 0.8683 %
|
||
|
||
||T1||/||T2|| : 9.8082
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.986925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.021825 |
|
||
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.021627 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.030822 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.030534 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021398 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.032591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198969
|
||
|
||
|
||
Printed all double excitations greater than 0.020286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.9587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3731 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3038 % / 1.3230 %
|
||
|
||
||T1||/||T2|| : 7.7761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.982466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.027475 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.028769 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.044805 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.039592 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.026133 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.031237 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.037529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.198366
|
||
|
||
|
||
Printed all double excitations greater than 0.025510
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.174460
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.610017 16.599418
|
||
2 0.838877 22.826997
|
||
3 1.174459 31.958662
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -105.779605182513237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0374 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1948 % / 0.7678 %
|
||
|
||
||T1||/||T2|| : 10.1435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.974923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.032356 |
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.020800 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.023148 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.026190 |
|
||
| 8 1 2 1 | 1 5 1 1 | 7 5 | (-) 471 | 0.019884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.199035
|
||
|
||
|
||
Printed all double excitations greater than 0.019622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9712 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1605 % / 0.8683 %
|
||
|
||
||T1||/||T2|| : 9.8082
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.986925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.021825 |
|
||
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.021627 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.030822 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.030534 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021398 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.032591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198969
|
||
|
||
|
||
Printed all double excitations greater than 0.020286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.9587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3731 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3038 % / 1.3230 %
|
||
|
||
||T1||/||T2|| : 7.7761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.982466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.027475 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.028769 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.044805 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.039592 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.026133 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.031237 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.037529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.198366
|
||
|
||
|
||
Printed all double excitations greater than 0.025510
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.838877
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.609917 16.596675
|
||
2 0.838859 22.826521
|
||
|
||
Converged root to diff. 0.000017 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -106.115205193329246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0485 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1924 % / 0.7591 %
|
||
|
||
||T1||/||T2|| : 10.2027
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.975010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.032085 |
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.020750 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.023088 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.026022 |
|
||
| 8 1 2 1 | 1 5 1 1 | 7 5 | (-) 471 | 0.019716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.199046
|
||
|
||
|
||
Printed all double excitations greater than 0.019509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9819 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1586 % / 0.8595 %
|
||
|
||
||T1||/||T2|| : 9.8601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.986972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.021765 |
|
||
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.021577 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.030586 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.030279 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021221 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.032390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198979
|
||
|
||
|
||
Printed all double excitations greater than 0.020180
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.609917
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.609867 16.595339
|
||
|
||
Converged root to diff. 0.000049 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -106.344196947043670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0550 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1910 % / 0.7540 %
|
||
|
||
||T1||/||T2|| : 10.2383
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.975060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.031915 |
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.020719 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.023046 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025928 |
|
||
| 8 1 2 1 | 1 5 1 1 | 7 5 | (-) 471 | 0.019617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.199053
|
||
|
||
|
||
Printed all double excitations greater than 0.019442
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.436067
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9472820561 25.7768559837
|
||
2 0.9483023957 25.8046208354
|
||
3 1.3558280250 36.8939573119
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -106.006782384906799
|
||
@@ 8 2 -106.005762045350409
|
||
@@ 8 3 -105.598236415968941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6900 %
|
||
|
||
Double Excitation Contribution : 4.3100 %
|
||
|
||
||T1||/||T2|| : 4.7119
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.683572 |
|
||
| 7 2 | 1 1 | 3 | | 0.683572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.080456 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.080456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.195642
|
||
|
||
Printed all double excitations greater than 0.041521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3276 %
|
||
|
||
Double Excitation Contribution : 2.6724 %
|
||
|
||
||T1||/||T2|| : 6.0349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.687421 |
|
||
| 7 2 | 1 1 | 3 | | -0.687421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.036871 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.032799 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.036163 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.036871 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.036163 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.032799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.197310
|
||
|
||
Printed all double excitations greater than 0.032695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.8940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0167 %
|
||
|
||
Double Excitation Contribution : 99.9833 %
|
||
|
||
||T1||/||T2|| : 0.0129
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.008759 |
|
||
| 6 3 | 2 1 | 7 | | 0.002646 |
|
||
| 7 2 | 1 1 | 3 | | -0.008759 |
|
||
| 7 2 | 2 1 | 4 | | -0.002646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.538224 |
|
||
| 5 3 2 1 | 6 1 1 2 | 12 3 | 203 | 0.298572 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.302010 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.538224 |
|
||
| 5 2 3 1 | 5 1 1 2 | 12 3 | 398 | -0.298572 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.302009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.002588
|
||
|
||
Printed all double excitations greater than 0.199983
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.355828
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.947321 25.777907
|
||
2 0.948284 25.804131
|
||
3 1.357752 36.946319
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.357752
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.947320 25.777898
|
||
2 0.948285 25.804158
|
||
3 1.357712 36.945211
|
||
|
||
Converged root to diff. 0.000041 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -105.596352874543300
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7136 %
|
||
|
||
Double Excitation Contribution : 4.2864 %
|
||
|
||
||T1||/||T2|| : 4.7254
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.683658 |
|
||
| 7 2 | 1 1 | 3 | | 0.683658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.080027 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.080027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.195667
|
||
|
||
Printed all double excitations greater than 0.041407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3362 %
|
||
|
||
Double Excitation Contribution : 2.6638 %
|
||
|
||
||T1||/||T2|| : 6.0449
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.687456 |
|
||
| 7 2 | 1 1 | 3 | | -0.687456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.036736 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.032676 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.036067 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.036736 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.036067 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.032676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.197318
|
||
|
||
Printed all double excitations greater than 0.032642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0164 %
|
||
|
||
Double Excitation Contribution : 99.9836 %
|
||
|
||
||T1||/||T2|| : 0.0128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.008605 |
|
||
| 6 3 | 2 1 | 7 | | 0.002778 |
|
||
| 7 2 | 1 1 | 3 | | -0.008605 |
|
||
| 7 2 | 2 1 | 4 | | -0.002778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.536067 |
|
||
| 5 3 2 1 | 6 1 1 2 | 12 3 | 203 | 0.300057 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.304199 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.536067 |
|
||
| 5 2 3 1 | 5 1 1 2 | 12 3 | 398 | -0.300057 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.304199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.002558
|
||
|
||
Printed all double excitations greater than 0.199984
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.948285
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.947496 25.782690
|
||
2 0.948233 25.802731
|
||
|
||
Converged root to diff. 0.000052 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -106.005831500036081
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8142 %
|
||
|
||
Double Excitation Contribution : 4.1858 %
|
||
|
||
||T1||/||T2|| : 4.7844
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.684029 |
|
||
| 7 2 | 1 1 | 3 | | 0.684029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.078191 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.078191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.195769
|
||
|
||
Printed all double excitations greater than 0.040919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8027 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3741 %
|
||
|
||
Double Excitation Contribution : 2.6259 %
|
||
|
||
||T1||/||T2|| : 6.0895
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.687601 |
|
||
| 7 2 | 1 1 | 3 | | -0.687601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.036136 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.035647 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.036136 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.035647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.197357
|
||
|
||
Printed all double excitations greater than 0.032409
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.947496
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.947497 25.782694
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -106.006567858202800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8142 %
|
||
|
||
Double Excitation Contribution : 4.1858 %
|
||
|
||
||T1||/||T2|| : 4.7844
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.684029 |
|
||
| 7 2 | 1 1 | 3 | | 0.684029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.078191 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.078191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.195769
|
||
|
||
Printed all double excitations greater than 0.040919
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.286905
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9165791314 24.9413869042
|
||
2 0.9408659663 25.6022652992
|
||
3 1.2158618484 33.0852839042
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -106.037485309575573
|
||
@@ 8 2 -106.013198474698854
|
||
@@ 8 3 -105.738202592561123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2546 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1616 % / 0.5838 %
|
||
|
||
||T1||/||T2|| : 11.5395
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.689108 |
|
||
| 7 2 | 1 1 | 3 | | 0.689108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.017818 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.017818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.199253
|
||
|
||
|
||
Printed all double excitations greater than 0.017267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6742 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2064 % / 1.1194 %
|
||
|
||
||T1||/||T2|| : 8.6270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.691563 |
|
||
| 7 2 | 1 1 | 3 | | -0.691563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.042596 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.042596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.198670
|
||
|
||
|
||
Printed all double excitations greater than 0.023029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8074 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6107 % / 97.5819 %
|
||
|
||
||T1||/||T2|| : 0.1357
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | 0.110950 |
|
||
| 8 1 | 1 2 | 2 | | -0.075568 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.669117 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.669117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
|
||
Printed all single excitations greater than 0.026888
|
||
|
||
|
||
Printed all double excitations greater than 0.198184
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.215862
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.916558 24.940821
|
||
2 0.940903 25.603272
|
||
3 1.217238 33.122722
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.217238
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.916560 24.940857
|
||
2 0.940904 25.603297
|
||
3 1.217212 33.122028
|
||
|
||
Converged root to diff. 0.000026 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -105.736852267890981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2566 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1610 % / 0.5823 %
|
||
|
||
||T1||/||T2|| : 11.5551
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.689123 |
|
||
| 7 2 | 1 1 | 3 | | 0.689123 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.017777 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.017777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.199255
|
||
|
||
|
||
Printed all double excitations greater than 0.017244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6803 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2056 % / 1.1142 %
|
||
|
||
||T1||/||T2|| : 8.6471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.691589 |
|
||
| 7 2 | 1 1 | 3 | | -0.691589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.042412 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.042412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.198676
|
||
|
||
|
||
Printed all double excitations greater than 0.022976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.1220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8175 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6099 % / 97.5727 %
|
||
|
||
||T1||/||T2|| : 0.1361
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | 0.111315 |
|
||
| 8 1 | 1 2 | 2 | | -0.075685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.668967 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.668967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
|
||
Printed all single excitations greater than 0.026963
|
||
|
||
|
||
Printed all double excitations greater than 0.198174
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.940904
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.916489 24.938928
|
||
2 0.941049 25.607258
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.941049
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.916489 24.938931
|
||
2 0.941050 25.607260
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -106.013014916752326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2642 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1589 % / 0.5769 %
|
||
|
||
||T1||/||T2|| : 11.6152
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.689161 |
|
||
| 7 2 | 1 1 | 3 | | 0.689161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.017594 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.017594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.199263
|
||
|
||
|
||
Printed all double excitations greater than 0.017155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6073 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7022 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2028 % / 1.0951 %
|
||
|
||
||T1||/||T2|| : 8.7207
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.691674 |
|
||
| 7 2 | 1 1 | 3 | | -0.691674 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.041723 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.041723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.198698
|
||
|
||
|
||
Printed all double excitations greater than 0.022785
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.916489
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.916487 24.938871
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -106.037577784089564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2648 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1587 % / 0.5764 %
|
||
|
||
||T1||/||T2|| : 11.6200
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.689163 |
|
||
| 7 2 | 1 1 | 3 | | 0.689163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.017580 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.017580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.199263
|
||
|
||
|
||
Printed all double excitations greater than 0.017148
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -106.7278807944
|
||
Total MP2 energy: -106.9344042546
|
||
Total CC2 energy: -106.9350181042
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8760299 | 23.83799 | 192266.343 | 97.56 |
|
||
| ^1Ag | 2 | 0.9702225 | 26.40110 | 212939.217 | 96.88 |
|
||
| ^1Ag | 3 | 1.0941472 | 29.77326 | 240137.543 | 97.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7689699 | 20.92473 | 168769.377 | 99.62 |
|
||
| ^3Ag | 2 | 0.9487475 | 25.81673 | 208226.005 | 98.77 |
|
||
| ^3Ag | 3 | 1.0115473 | 27.52560 | 222008.973 | 99.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6936772 | 18.87592 | 152244.540 | 97.53 |
|
||
| ^1B3u | 2 | 0.8842717 | 24.06226 | 194075.197 | 97.54 |
|
||
| ^1B3u | 3 | 1.2613205 | 34.32228 | 276827.845 | 97.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5892843 | 16.03524 | 129332.955 | 99.45 |
|
||
| ^3B3u | 2 | 0.8566596 | 23.31089 | 188015.039 | 99.28 |
|
||
| ^3B3u | 3 | 1.2450752 | 33.88022 | 273262.424 | 99.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6936772 | 18.87592 | 152244.540 | 97.53 |
|
||
| ^1B2u | 2 | 0.8842717 | 24.06226 | 194075.197 | 97.54 |
|
||
| ^1B2u | 3 | 1.2613205 | 34.32228 | 276827.845 | 97.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5892843 | 16.03524 | 129332.955 | 99.45 |
|
||
| ^3B2u | 2 | 0.8566596 | 23.31089 | 188015.039 | 99.28 |
|
||
| ^3B2u | 3 | 1.2450752 | 33.88022 | 273262.424 | 99.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.1717896 | 31.88602 | 257178.092 | 98.03 |
|
||
| ^1B1g | 2 | 1.1777386 | 32.04790 | 258483.734 | 98.12 |
|
||
| ^1B1g | 3 | 1.7744511 | 48.28527 | 389446.996 | 97.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.1514788 | 31.33333 | 252720.388 | 99.45 |
|
||
| ^3B1g | 2 | 1.1794868 | 32.09547 | 258867.419 | 99.39 |
|
||
| ^3B1g | 3 | 1.7579514 | 47.83629 | 385825.730 | 99.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.8605966 | 23.41802 | 188879.115 | 97.37 |
|
||
| ^1B1u | 2 | 0.9507016 | 25.86991 | 208654.889 | 96.69 |
|
||
| ^1B1u | 3 | 0.9554485 | 25.99908 | 209696.716 | 97.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.7792404 | 21.20421 | 171023.505 | 99.62 |
|
||
| ^3B1u | 2 | 0.8837872 | 24.04907 | 193968.875 | 99.50 |
|
||
| ^3B1u | 3 | 0.9187579 | 25.00067 | 201644.054 | 99.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6735977 | 18.32952 | 147837.596 | 97.40 |
|
||
| ^1B2g | 2 | 0.8554083 | 23.27684 | 187740.427 | 97.78 |
|
||
| ^1B2g | 3 | 1.1978927 | 32.59632 | 262907.048 | 96.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.6114222 | 16.63764 | 134191.657 | 99.36 |
|
||
| ^3B2g | 2 | 0.8428276 | 22.93451 | 184979.272 | 99.38 |
|
||
| ^3B2g | 3 | 1.1826173 | 32.18065 | 259554.493 | 99.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6735977 | 18.32952 | 147837.596 | 97.40 |
|
||
| ^1B3g | 2 | 0.8554083 | 23.27684 | 187740.427 | 97.78 |
|
||
| ^1B3g | 3 | 1.1978927 | 32.59632 | 262907.048 | 96.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.6114222 | 16.63764 | 134191.657 | 99.36 |
|
||
| ^3B3g | 2 | 0.8428276 | 22.93451 | 184979.272 | 99.38 |
|
||
| ^3B3g | 3 | 1.1826173 | 32.18065 | 259554.493 | 99.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.9512799 | 25.88564 | 208781.807 | 98.27 |
|
||
| ^1Au | 2 | 0.9554487 | 25.99908 | 209696.746 | 97.95 |
|
||
| ^1Au | 3 | 1.6891857 | 45.96508 | 370733.399 | 96.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.9187578 | 25.00067 | 201644.023 | 99.49 |
|
||
| ^3Au | 2 | 0.9502753 | 25.85831 | 208561.328 | 99.34 |
|
||
| ^3Au | 3 | 1.6515635 | 44.94133 | 362476.283 | 99.10 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -106.0589881804
|
||
2 ^1Ag -105.9647956318
|
||
3 ^1Ag -105.8408709432
|
||
1 ^3Ag -106.1660482371
|
||
2 ^3Ag -105.9862706092
|
||
3 ^3Ag -105.9234707853
|
||
1 ^1B3u -106.2413409325
|
||
2 ^1B3u -106.0507464341
|
||
3 ^1B3u -105.6736976256
|
||
1 ^3B3u -106.3457337960
|
||
2 ^3B3u -106.0783585450
|
||
3 ^3B3u -105.6899428779
|
||
1 ^1B2u -106.2413409325
|
||
2 ^1B2u -106.0507464341
|
||
3 ^1B2u -105.6736976256
|
||
1 ^3B2u -106.3457337960
|
||
2 ^3B2u -106.0783585450
|
||
3 ^3B2u -105.6899428779
|
||
1 ^1B1g -105.7632284887
|
||
2 ^1B1g -105.7572795420
|
||
3 ^1B1g -105.1605670118
|
||
1 ^3B1g -105.7835392812
|
||
2 ^3B1g -105.7555313450
|
||
3 ^3B1g -105.1770667149
|
||
1 ^1B1u -106.0744215238
|
||
2 ^1B1u -105.9843164674
|
||
3 ^1B1u -105.9795695571
|
||
1 ^3B1u -106.1557776702
|
||
2 ^3B1u -106.0512308737
|
||
3 ^3B1u -106.0162601850
|
||
1 ^1B2g -106.2614204477
|
||
2 ^1B2g -106.0796097722
|
||
3 ^1B2g -105.7371254409
|
||
1 ^3B2g -106.3235959228
|
||
2 ^3B2g -106.0921905174
|
||
3 ^3B2g -105.7524008054
|
||
1 ^1B3g -106.2614204477
|
||
2 ^1B3g -106.0796097722
|
||
3 ^1B3g -105.7371254409
|
||
1 ^3B3g -106.3235959228
|
||
2 ^3B3g -106.0921905174
|
||
3 ^3B3g -105.7524008054
|
||
1 ^1Au -105.9837381859
|
||
2 ^1Au -105.9795694191
|
||
3 ^1Au -105.2458324330
|
||
1 ^3Au -106.0162603232
|
||
2 ^3Au -105.9847427643
|
||
3 ^3Au -105.2834546230
|
||
|
||
|
||
Total SCF energy: -106.7278807944
|
||
Total RSTAR energy: -106.9350181042
|
||
Total CCSD energy: -106.9500911471
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8704318 | 23.68565 | 191037.697 | 96.28 |
|
||
| ^1Ag | 2 | 0.9653418 | 26.26829 | 211868.032 | 95.71 |
|
||
| ^1Ag | 3 | 1.0845661 | 29.51254 | 238034.734 | 95.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7673857 | 20.88163 | 168421.691 | 99.44 |
|
||
| ^3Ag | 2 | 0.9464196 | 25.75339 | 207715.082 | 98.53 |
|
||
| ^3Ag | 3 | 1.0051452 | 27.35139 | 220603.866 | 98.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6885936 | 18.73758 | 151128.816 | 96.16 |
|
||
| ^1B3u | 2 | 0.8761158 | 23.84032 | 192285.197 | 96.19 |
|
||
| ^1B3u | 3 | 1.2510011 | 34.04147 | 274563.009 | 95.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5875073 | 15.98689 | 128942.955 | 99.25 |
|
||
| ^3B3u | 2 | 0.8494859 | 23.11569 | 186440.596 | 98.96 |
|
||
| ^3B3u | 3 | 1.2363189 | 33.64195 | 271340.626 | 98.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6885936 | 18.73758 | 151128.816 | 96.16 |
|
||
| ^1B2u | 2 | 0.8761158 | 23.84032 | 192285.197 | 96.19 |
|
||
| ^1B2u | 3 | 1.2510011 | 34.04147 | 274563.009 | 95.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5875073 | 15.98689 | 128942.955 | 99.25 |
|
||
| ^3B2u | 2 | 0.8494859 | 23.11569 | 186440.596 | 98.96 |
|
||
| ^3B2u | 3 | 1.2363189 | 33.64195 | 271340.626 | 98.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.1612435 | 31.59904 | 254863.492 | 96.67 |
|
||
| ^1B1g | 2 | 1.1657363 | 31.72130 | 255849.541 | 96.54 |
|
||
| ^1B1g | 3 | 1.2920828 | 35.15936 | 283579.402 | 0.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.1412305 | 31.05446 | 250471.149 | 99.07 |
|
||
| ^3B1g | 2 | 1.1675461 | 31.77055 | 256246.754 | 98.96 |
|
||
| ^3B1g | 3 | 1.2645900 | 34.41124 | 277545.419 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.8544130 | 23.24976 | 187521.986 | 95.87 |
|
||
| ^1B1u | 2 | 0.9484112 | 25.80758 | 208152.202 | 95.45 |
|
||
| ^1B1u | 3 | 0.9484358 | 25.80825 | 208157.588 | 96.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.7769022 | 21.14058 | 170510.316 | 99.44 |
|
||
| ^3B1u | 2 | 0.8795240 | 23.93306 | 193033.198 | 99.34 |
|
||
| ^3B1u | 3 | 0.9157993 | 24.92017 | 200994.719 | 99.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6692121 | 18.21019 | 146875.076 | 96.20 |
|
||
| ^1B2g | 2 | 0.8499141 | 23.12734 | 186534.588 | 96.47 |
|
||
| ^1B2g | 3 | 1.1891025 | 32.35712 | 260977.823 | 95.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.6088753 | 16.56834 | 133632.672 | 99.16 |
|
||
| ^3B2g | 2 | 0.8379385 | 22.80147 | 183906.239 | 99.09 |
|
||
| ^3B2g | 3 | 1.1752160 | 31.97925 | 257930.091 | 98.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6692121 | 18.21019 | 146875.076 | 96.20 |
|
||
| ^1B3g | 2 | 0.8499141 | 23.12734 | 186534.588 | 96.47 |
|
||
| ^1B3g | 3 | 1.1891025 | 32.35712 | 260977.823 | 95.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.6088753 | 16.56834 | 133632.672 | 99.16 |
|
||
| ^3B3g | 2 | 0.8379385 | 22.80147 | 183906.239 | 99.09 |
|
||
| ^3B3g | 3 | 1.1752160 | 31.97925 | 257930.091 | 98.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.9481389 | 25.80017 | 208092.444 | 97.66 |
|
||
| ^1Au | 2 | 0.9484358 | 25.80825 | 208157.588 | 96.48 |
|
||
| ^1Au | 3 | 1.4360667 | 39.07736 | 315180.206 | 0.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.9157985 | 24.92015 | 200994.547 | 99.35 |
|
||
| ^3Au | 2 | 0.9422662 | 25.64037 | 206803.523 | 98.92 |
|
||
| ^3Au | 3 | 1.2869053 | 35.01848 | 282443.071 | 2.48 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -106.0796593452
|
||
2 ^1Ag -105.9847493538
|
||
3 ^1Ag -105.8655250855
|
||
1 ^3Ag -106.1827054512
|
||
2 ^3Ag -106.0036715885
|
||
3 ^3Ag -105.9449459666
|
||
1 ^1B3u -106.2614975879
|
||
2 ^1B3u -106.0739753193
|
||
3 ^1B3u -105.6990900166
|
||
1 ^3B3u -106.3625838094
|
||
2 ^3B3u -106.1006052775
|
||
3 ^3B3u -105.7137722752
|
||
1 ^1B2u -106.2614975879
|
||
2 ^1B2u -106.0739753193
|
||
3 ^1B2u -105.6990900166
|
||
1 ^3B2u -106.3625838094
|
||
2 ^3B2u -106.1006052775
|
||
3 ^3B2u -105.7137722752
|
||
1 ^1B1g -105.7888476228
|
||
2 ^1B1g -105.7843548555
|
||
3 ^1B1g -105.6580083108
|
||
1 ^3B1g -105.8088606092
|
||
2 ^3B1g -105.7825450166
|
||
3 ^3B1g -105.6855011570
|
||
1 ^1B1u -106.0956781052
|
||
2 ^1B1u -106.0016799241
|
||
3 ^1B1u -106.0016553841
|
||
1 ^3B1u -106.1731889748
|
||
2 ^3B1u -106.0705671720
|
||
3 ^3B1u -106.0342918149
|
||
1 ^1B2g -106.2808790541
|
||
2 ^1B2g -106.1001770205
|
||
3 ^1B2g -105.7609886829
|
||
1 ^3B2g -106.3412158871
|
||
2 ^3B2g -106.1121526596
|
||
3 ^3B2g -105.7748751677
|
||
1 ^1B3g -106.2808790541
|
||
2 ^1B3g -106.1001770205
|
||
3 ^1B3g -105.7609886829
|
||
1 ^3B3g -106.3412158871
|
||
2 ^3B3g -106.1121526596
|
||
3 ^3B3g -105.7748751677
|
||
1 ^1Au -106.0019522020
|
||
2 ^1Au -106.0016553840
|
||
3 ^1Au -105.5140244504
|
||
1 ^3Au -106.0342925982
|
||
2 ^3Au -106.0078249575
|
||
3 ^3Au -105.6631858135
|
||
|
||
|
||
Total SCF energy: -106.7278807944
|
||
Total RSTAR energy: -106.9500911471
|
||
Total CC3 energy: -106.9540644410
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8711462 | 23.70509 | 191194.498 | 95.79 |
|
||
| ^1Ag | 2 | 0.9658562 | 26.28228 | 211980.924 | 94.95 |
|
||
| ^1Ag | 3 | 1.0842981 | 29.50525 | 237975.927 | 94.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7685602 | 20.91359 | 168679.473 | 99.38 |
|
||
| ^3Ag | 2 | 0.9473107 | 25.77764 | 207910.670 | 98.23 |
|
||
| ^3Ag | 3 | 1.0056420 | 27.36491 | 220712.911 | 98.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6892952 | 18.75668 | 151282.819 | 95.69 |
|
||
| ^1B3u | 2 | 0.8770369 | 23.86539 | 192487.356 | 95.68 |
|
||
| ^1B3u | 3 | 1.2494130 | 33.99826 | 274214.450 | 94.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5886262 | 16.01733 | 129188.517 | 99.17 |
|
||
| ^3B3u | 2 | 0.8504809 | 23.14276 | 186658.982 | 98.82 |
|
||
| ^3B3u | 3 | 1.2351780 | 33.61090 | 271090.232 | 98.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6892952 | 18.75668 | 151282.819 | 95.69 |
|
||
| ^1B2u | 2 | 0.8770369 | 23.86539 | 192487.356 | 95.68 |
|
||
| ^1B2u | 3 | 1.2494130 | 33.99826 | 274214.450 | 94.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5886262 | 16.01733 | 129188.517 | 99.17 |
|
||
| ^3B2u | 2 | 0.8504809 | 23.14276 | 186658.982 | 98.82 |
|
||
| ^3B2u | 3 | 1.2351780 | 33.61090 | 271090.232 | 98.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.1603025 | 31.57344 | 254656.951 | 96.17 |
|
||
| ^1B1g | 2 | 1.1649074 | 31.69874 | 255667.617 | 95.99 |
|
||
| ^1B1g | 3 | 1.2225444 | 33.26713 | 268317.489 | 0.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.1405825 | 31.03683 | 250328.916 | 98.92 |
|
||
| ^3B1g | 2 | 1.1665803 | 31.74426 | 256034.778 | 98.78 |
|
||
| ^3B1g | 3 | 1.1946551 | 32.50822 | 262196.484 | 0.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.8545323 | 23.25301 | 187548.161 | 95.38 |
|
||
| ^1B1u | 2 | 0.9474961 | 25.78268 | 207951.360 | 95.81 |
|
||
| ^1B1u | 3 | 0.9491129 | 25.82668 | 208306.207 | 94.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.7779887 | 21.17015 | 170748.792 | 99.37 |
|
||
| ^3B1u | 2 | 0.8802211 | 23.95204 | 193186.210 | 99.26 |
|
||
| ^3B1u | 3 | 0.9164873 | 24.93889 | 201145.707 | 99.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6703824 | 18.24203 | 147131.933 | 95.70 |
|
||
| ^1B2g | 2 | 0.8508212 | 23.15202 | 186733.676 | 96.04 |
|
||
| ^1B2g | 3 | 1.1877147 | 32.31936 | 260673.241 | 94.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.6098675 | 16.59534 | 133850.442 | 99.06 |
|
||
| ^3B2g | 2 | 0.8388592 | 22.82652 | 184108.322 | 98.98 |
|
||
| ^3B2g | 3 | 1.1744593 | 31.95866 | 257764.010 | 98.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6703824 | 18.24203 | 147131.933 | 95.70 |
|
||
| ^1B3g | 2 | 0.8508212 | 23.15202 | 186733.676 | 96.04 |
|
||
| ^1B3g | 3 | 1.1877147 | 32.31936 | 260673.241 | 94.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.6098675 | 16.59534 | 133850.442 | 99.06 |
|
||
| ^3B3g | 2 | 0.8388592 | 22.82652 | 184108.322 | 98.98 |
|
||
| ^3B3g | 3 | 1.1744593 | 31.95866 | 257764.010 | 98.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.9474966 | 25.78269 | 207951.461 | 95.81 |
|
||
| ^1Au | 2 | 0.9482329 | 25.80273 | 208113.073 | 97.37 |
|
||
| ^1Au | 3 | 1.3577116 | 36.94521 | 297983.243 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.9164867 | 24.93887 | 201145.569 | 99.26 |
|
||
| ^3Au | 2 | 0.9410495 | 25.60726 | 206536.496 | 98.70 |
|
||
| ^3Au | 3 | 1.2172122 | 33.12203 | 267147.191 | 1.82 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -106.0829182035
|
||
2 ^1Ag -105.9882082759
|
||
3 ^1Ag -105.8697663265
|
||
1 ^3Ag -106.1855042054
|
||
2 ^3Ag -106.0067537148
|
||
3 ^3Ag -105.9484224134
|
||
1 ^1B3u -106.2647691926
|
||
2 ^1B3u -106.0770275089
|
||
3 ^1B3u -105.7046514636
|
||
1 ^3B3u -106.3654382426
|
||
2 ^3B3u -106.1035835329
|
||
3 ^3B3u -105.7188864500
|
||
1 ^1B2u -106.2647691926
|
||
2 ^1B2u -106.0770275089
|
||
3 ^1B2u -105.7046514636
|
||
1 ^3B2u -106.3654382426
|
||
2 ^3B2u -106.1035835329
|
||
3 ^3B2u -105.7188864500
|
||
1 ^1B1g -105.7937619849
|
||
2 ^1B1g -105.7891570536
|
||
3 ^1B1g -105.7315199967
|
||
1 ^3B1g -105.8134819677
|
||
2 ^3B1g -105.7874841442
|
||
3 ^3B1g -105.7594093457
|
||
1 ^1B1u -106.0995321377
|
||
2 ^1B1u -106.0065683210
|
||
3 ^1B1u -106.0049515170
|
||
1 ^3B1u -106.1760756932
|
||
2 ^3B1u -106.0738432953
|
||
3 ^3B1u -106.0375771547
|
||
1 ^1B2g -106.2836820199
|
||
2 ^1B2g -106.1032432001
|
||
3 ^1B2g -105.7663497529
|
||
1 ^3B2g -106.3441969470
|
||
2 ^3B2g -106.1152051933
|
||
3 ^3B2g -105.7796051825
|
||
1 ^1B3g -106.2836820199
|
||
2 ^1B3g -106.1032432001
|
||
3 ^1B3g -105.7663497529
|
||
1 ^3B3g -106.3441969470
|
||
2 ^3B3g -106.1152051933
|
||
3 ^3B3g -105.7796051825
|
||
1 ^1Au -106.0065678582
|
||
2 ^1Au -106.0058315000
|
||
3 ^1Au -105.5963528745
|
||
1 ^3Au -106.0375777841
|
||
2 ^3Au -106.0130149168
|
||
3 ^3Au -105.7368522679
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 845.021 158.344
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:05:23 2019
|
||
Host name : nazare024.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 14 minutes 5 seconds
|
||
Total wall time used in DALTON: 2 minutes 38 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:05:23 2019
|
||
Host name : nazare024.cluster
|