17800 lines
825 KiB
Plaintext
17800 lines
825 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 09:02:59 2019
|
||
Host name : nazare077.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 1.300
|
||
|
||
|
||
*******************************************************************
|
||
*********** 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 0.65000000 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 0.6500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6500000000
|
||
|
||
|
||
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: 0.687930 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 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 0.687930
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 3.313465 0.000000 1.000000 0.000000
|
||
IC 3.313465 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 152522.82 MHz ( 5.087614 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 37.692307692308 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
|
||
-15.939387 -1.439101 -0.315847
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.744600
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.744600
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.733567 -0.770915 -0.078782
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.272800
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.272800
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:02:59 2019
|
||
Host name : nazare077.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 -106.641068858 4.35D+00 -1.07D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.961090
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -107.440935462 9.40D-01 -8.00D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.922829
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -107.477628468 1.78D-01 -3.67D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.934008
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -107.480223663 2.72D-02 -2.60D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.934400
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -107.480298556 2.75D-03 -7.49D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.934445
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -107.480299404 2.80D-04 -8.48D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.934449
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -107.480299412 1.46D-05 -7.39D-09 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.934449
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -107.480299412 7.32D-07 -1.37D-11 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 8 iterations !
|
||
@ Converged SCF energy, gradient: -107.480299411835 7.32D-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 -15.70280997 -1.66937807 -0.64622683 0.71693870 0.87765268
|
||
1.68320194 2.94556581 3.84920891
|
||
|
||
2 B3u -0.88595184 0.70007234 2.47587013
|
||
|
||
3 B2u -0.88595184 0.70007234 2.47587013
|
||
|
||
4 B1g 1.68320194
|
||
|
||
5 B1u -15.59674818 -0.61745789 0.62618030 1.60172704 2.39433832
|
||
2.65458270 4.79856067 7.40120432
|
||
|
||
6 B2g 0.43147648 1.24273442 3.76438691
|
||
|
||
7 B3g 0.43147648 1.24273442 3.76438691
|
||
|
||
8 Au 2.65458270
|
||
|
||
E(LUMO) : 0.43147648 au (symmetry 6)
|
||
- E(HOMO) : -0.61745789 au (symmetry 5)
|
||
------------------------------------------
|
||
gap : 1.04893438 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.020 0.005
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -107.480299411835
|
||
@ Nuclear repulsion: 37.692307692308
|
||
@ Electronic energy: -145.172607104142
|
||
|
||
@ Final gradient norm: 0.000000732022
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:02:59 2019
|
||
Host name : nazare077.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 0.6988 -0.1329 0.0730 0.1060 -0.2649 0.0000 0.6504
|
||
2 N :s -0.0023 0.5296 0.3073 0.3852 -1.2211 0.0000 1.3781
|
||
3 N :s 0.0052 -0.1828 0.1825 -0.0113 1.8019 -0.0000 -1.3684
|
||
4 N :pz -0.0144 -0.4856 0.7410 -0.5127 -0.3498 0.0000 0.1740
|
||
5 N :pz 0.0058 0.2063 -0.1471 1.6818 0.0127 0.0000 0.9320
|
||
6 N :dxx -0.0024 -0.0064 0.0070 0.0046 -0.1176 -0.2885 0.4041
|
||
7 N :dyy -0.0024 -0.0064 0.0070 0.0046 -0.1176 0.2885 0.4041
|
||
8 N :dzz 0.0033 0.0465 -0.0478 -0.0325 -0.2571 -0.0000 -0.5113
|
||
|
||
Orbital 8
|
||
1 N :s 0.9259
|
||
2 N :s 4.1732
|
||
3 N :s -1.7426
|
||
4 N :pz 0.5798
|
||
5 N :pz 0.0416
|
||
6 N :dxx -0.3824
|
||
7 N :dyy -0.3824
|
||
8 N :dzz -1.0957
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.7040 0.7123 0.6424
|
||
2 N :px -0.1945 -0.9417 -0.4318
|
||
3 N :dxz -0.0530 -0.0675 0.7240
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.7040 0.7123 0.6424
|
||
2 N :py -0.1945 -0.9417 -0.4318
|
||
3 N :dyz -0.0530 -0.0675 0.7240
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.5771
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7166 -0.0115 -0.0300 -0.5614 -0.0619 0.0000 -0.1670
|
||
2 N :s 0.0244 0.5345 0.2498 -2.0864 -0.6343 -0.0000 1.0999
|
||
3 N :s -0.0006 -0.0644 15.1254 20.7850 11.3758 0.0000 13.9014
|
||
4 N :pz -0.0122 0.3904 0.1436 -0.8965 0.2326 -0.0000 -0.2514
|
||
5 N :pz 0.0023 0.0446 -5.4252 -5.1965 -3.5120 -0.0000 -3.7526
|
||
6 N :dxx -0.0019 0.0055 -0.0327 -0.1006 -0.3242 -0.5007 -0.8311
|
||
7 N :dyy -0.0019 0.0055 -0.0327 -0.1006 -0.3242 0.5007 -0.8311
|
||
8 N :dzz 0.0002 0.0004 0.0221 -0.1065 0.3420 0.0000 -0.5695
|
||
|
||
Orbital 8
|
||
1 N :s 2.3310
|
||
2 N :s 7.8234
|
||
3 N :s -5.0949
|
||
4 N :pz -3.7885
|
||
5 N :pz 1.7732
|
||
6 N :dxx -0.3029
|
||
7 N :dyy -0.3029
|
||
8 N :dzz 0.5376
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.4749 -0.9793 -2.1525
|
||
2 N :px 1.1770 1.9497 0.2179
|
||
3 N :dxz -0.0110 -0.3417 1.5579
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.4749 -0.9793 -2.1525
|
||
2 N :py 1.1770 1.9497 0.2179
|
||
3 N :dyz -0.0110 -0.3417 1.5579
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 1.0014
|
||
|
||
Total CPU time used in SIRIUS : 0.04 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:02:59 2019
|
||
Host name : nazare077.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 -15.7028
|
||
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.5967
|
||
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 : -107.6968272681898071
|
||
Iter. 1: Coupled cluster CC2 energy : -107.6968194388976201
|
||
Iter. 2: Coupled cluster CC2 energy : -107.6974701533554253
|
||
Iter. 3: Coupled cluster CC2 energy : -107.6975005093070195
|
||
Iter. 4: Coupled cluster CC2 energy : -107.6974967072681721
|
||
Iter. 5: Coupled cluster CC2 energy : -107.6974968011007121
|
||
Iter. 6: Coupled cluster CC2 energy : -107.6974968400964343
|
||
Iter. 7: Coupled cluster CC2 energy : -107.6974968389294958
|
||
|
||
CC2 energy converged to within 0.10D-07 is -107.697496838929
|
||
Final 2-norm of the CC vector function: 5.82753337D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -107.4802994118
|
||
|
||
Total MP2 energy: -107.6968272682
|
||
|
||
Total CC2 energy: -107.6974968389
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.8938304564 24.3223639671
|
||
2 0.9748252683 26.5263449125
|
||
3 1.1016987266 29.9787473332
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.803666382550887
|
||
@@ 1 2 -106.722671570658633
|
||
@@ 1 3 -106.595798112328012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4492 %
|
||
|
||
Double Excitation Contribution : 2.5508 %
|
||
|
||
||T1||/||T2|| : 6.1809
|
||
|
||
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 | | -0.212129 |
|
||
| 5 5 | 1 1 | 15 | | 0.941815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.043410 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.033679 |
|
||
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.047305 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.050587 |
|
||
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.036523 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.050587 |
|
||
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.036523 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.038353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.197433
|
||
|
||
Printed all double excitations greater than 0.031942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6414 %
|
||
|
||
Double Excitation Contribution : 3.3586 %
|
||
|
||
||T1||/||T2|| : 5.3641
|
||
|
||
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 | | 0.934331 |
|
||
| 5 5 | 1 1 | 15 | | 0.237352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.040006 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.041151 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.041151 |
|
||
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.040184 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.063123 |
|
||
| 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.041256 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.063123 |
|
||
| 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.041256 |
|
||
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.045456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.196613
|
||
|
||
Printed all double excitations greater than 0.036653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9772 %
|
||
|
||
Double Excitation Contribution : 3.0228 %
|
||
|
||
||T1||/||T2|| : 5.6641
|
||
|
||
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 | | 0.957222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.039795 |
|
||
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.039795 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.055099 |
|
||
| 1 6 5 2 | 2 2 1 1 | 20 14 | 624 | -0.039565 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.055099 |
|
||
| 1 7 5 3 | 2 2 1 1 | 20 17 | 627 | -0.039565 |
|
||
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.043087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.196954
|
||
|
||
Printed all double excitations greater than 0.034772
|
||
|
||
--------------------------
|
||
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 0.7907462407 21.5172997696
|
||
2 0.9571946558 26.0465915421
|
||
3 1.0137443901 27.5853880910
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.906750598182001
|
||
@@ 1 2 -106.740302183150376
|
||
@@ 1 3 -106.683752448782542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5943 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1173 % / 0.2884 %
|
||
|
||
||T1||/||T2|| : 15.6681
|
||
|
||
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 | | -0.470991 |
|
||
| 5 5 | 1 1 | 15 | | 0.851801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.015412 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.015412 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.014455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.199594
|
||
|
||
|
||
Printed all double excitations greater than 0.012739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7362 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3893 % / 0.8745 %
|
||
|
||
||T1||/||T2|| : 8.8390
|
||
|
||
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 | | 0.878728 |
|
||
| 5 5 | 1 1 | 15 | | 0.442930 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.028261 |
|
||
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.022812 |
|
||
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.022812 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.025512 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.025512 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.031514 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.031514 |
|
||
| 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.023418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.198732
|
||
|
||
|
||
Printed all double excitations greater than 0.022484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0334 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3307 % / 0.6359 %
|
||
|
||
||T1||/||T2|| : 10.1220
|
||
|
||
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 | | 0.904250 |
|
||
| 2 2 | 1 1 | 11 | | -0.235501 |
|
||
| 3 3 | 1 1 | 13 | | -0.235501 |
|
||
| 5 5 | 1 1 | 15 | | 0.229388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.020280 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.025912 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.025912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.199031
|
||
|
||
|
||
Printed all double excitations greater than 0.019663
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6764370630 18.4067888150
|
||
2 0.9121612720 24.8211708335
|
||
3 1.2138644325 33.0309314503
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.021059775936010
|
||
@@ 2 2 -106.785335566942010
|
||
@@ 2 3 -106.483632406474200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2725 %
|
||
|
||
Double Excitation Contribution : 2.7275 %
|
||
|
||
||T1||/||T2|| : 5.9720
|
||
|
||
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 | | 0.977873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.074489 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.040874 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.057200 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.039582 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.046401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.197254
|
||
|
||
Printed all double excitations greater than 0.033030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4448 %
|
||
|
||
Double Excitation Contribution : 2.5552 %
|
||
|
||
||T1||/||T2|| : 6.1754
|
||
|
||
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 | | 0.981724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.055333 |
|
||
| 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.037508 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.043754 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.052661 |
|
||
| 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.037306 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.053396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.197428
|
||
|
||
Printed all double excitations greater than 0.031970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4910 %
|
||
|
||
Double Excitation Contribution : 2.5090 %
|
||
|
||
||T1||/||T2|| : 6.2335
|
||
|
||
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 | | 0.983317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.046391 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.054151 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.060217 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.056510 |
|
||
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.033243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
Printed all single excitations greater than 0.197475
|
||
|
||
Printed all double excitations greater than 0.031679
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5704311233 15.5222204606
|
||
2 0.8836812577 24.0461902211
|
||
3 1.1948415856 32.5132934571
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.127065715660393
|
||
@@ 2 2 -106.813815581277694
|
||
@@ 2 3 -106.502655253281119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3931 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1539 % / 0.4530 %
|
||
|
||
||T1||/||T2|| : 12.7978
|
||
|
||
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 | | 0.982113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.017517 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.017742 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.017711 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.025871 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.018591 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.020278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.199392
|
||
|
||
|
||
Printed all double excitations greater than 0.015580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2062 % / 0.5383 %
|
||
|
||
||T1||/||T2|| : 11.5462
|
||
|
||
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 | | 0.988329 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | -0.018899 |
|
||
| 6 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.018344 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.021186 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.026269 |
|
||
| 8 1 3 5 | 1 3 1 1 | 13 21 | (-) 664 | 0.018061 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.026354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.199254
|
||
|
||
|
||
Printed all double excitations greater than 0.017257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.5133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3157 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1584 % / 0.5259 %
|
||
|
||
||T1||/||T2|| : 12.0474
|
||
|
||
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 | | 0.987898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | (+) 93 | 0.019410 |
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.023093 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.026861 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.022212 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.024801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.199315
|
||
|
||
|
||
Printed all double excitations greater than 0.016544
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6764370630 18.4067888150
|
||
2 0.9121612720 24.8211708335
|
||
3 1.2138644325 33.0309314503
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.021059775935996
|
||
@@ 3 2 -106.785335566941995
|
||
@@ 3 3 -106.483632406474200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2725 %
|
||
|
||
Double Excitation Contribution : 2.7275 %
|
||
|
||
||T1||/||T2|| : 5.9720
|
||
|
||
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 | | 0.977873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.057200 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.039582 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.074489 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.040874 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.046401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.197254
|
||
|
||
Printed all double excitations greater than 0.033030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4448 %
|
||
|
||
Double Excitation Contribution : 2.5552 %
|
||
|
||
||T1||/||T2|| : 6.1754
|
||
|
||
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 | | 0.981724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.055333 |
|
||
| 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.037306 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.043754 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.053396 |
|
||
| 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.037508 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.052661 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.197428
|
||
|
||
Printed all double excitations greater than 0.031970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4910 %
|
||
|
||
Double Excitation Contribution : 2.5090 %
|
||
|
||
||T1||/||T2|| : 6.2335
|
||
|
||
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 | | 0.983317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.060217 |
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.046391 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.056510 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.054151 |
|
||
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.033243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
Printed all single excitations greater than 0.197475
|
||
|
||
Printed all double excitations greater than 0.031679
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5704311233 15.5222204606
|
||
2 0.8836812577 24.0461902211
|
||
3 1.1948415856 32.5132934571
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.127065715660393
|
||
@@ 3 2 -106.813815581277680
|
||
@@ 3 3 -106.502655253281119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3931 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1539 % / 0.4530 %
|
||
|
||
||T1||/||T2|| : 12.7978
|
||
|
||
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 | | 0.982113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.025871 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.018591 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.017517 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.017742 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.020278 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.017711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.199392
|
||
|
||
|
||
Printed all double excitations greater than 0.015580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2062 % / 0.5383 %
|
||
|
||
||T1||/||T2|| : 11.5462
|
||
|
||
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 | | 0.988329 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | -0.018899 |
|
||
| 7 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.018061 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.021186 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.026354 |
|
||
| 5 1 3 5 | 6 3 1 1 | 13 21 | (-) 664 | 0.018344 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.026269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.199254
|
||
|
||
|
||
Printed all double excitations greater than 0.017257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.5133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3157 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1584 % / 0.5259 %
|
||
|
||
||T1||/||T2|| : 12.0474
|
||
|
||
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 | | 0.987898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.022212 |
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.023093 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.024801 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.026861 |
|
||
| 4 1 1 2 | 1 5 1 1 | 1 9 | (+) 317 | -0.019410 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.199315
|
||
|
||
|
||
Printed all double excitations greater than 0.016544
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
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 1.1448658761 31.1533852228
|
||
2 1.1498523143 31.2890731098
|
||
3 1.7834841344 48.5310720128
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -106.552630962850884
|
||
@@ 4 2 -106.547644524603200
|
||
@@ 4 3 -105.914012704557777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.1534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0954 %
|
||
|
||
Double Excitation Contribution : 1.9046 %
|
||
|
||
||T1||/||T2|| : 7.1767
|
||
|
||
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 | | 0.700329 |
|
||
| 3 2 | 1 1 | 3 | | 0.700329 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.034378 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.031305 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.034378 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.031305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
Printed all single excitations greater than 0.198086
|
||
|
||
Printed all double excitations greater than 0.027601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1882 %
|
||
|
||
Double Excitation Contribution : 1.8118 %
|
||
|
||
||T1||/||T2|| : 7.3616
|
||
|
||
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 | | -0.700670 |
|
||
| 3 2 | 1 1 | 3 | | 0.700670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.029554 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.029554 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | -0.029554 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | -0.029554 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
Printed all single excitations greater than 0.198180
|
||
|
||
Printed all double excitations greater than 0.026921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 48.5311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6949 %
|
||
|
||
Double Excitation Contribution : 3.3051 %
|
||
|
||
||T1||/||T2|| : 5.4089
|
||
|
||
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 | | 0.980741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.105411 |
|
||
| 8 1 1 5 | 1 5 2 1 | 2 23 | 734 | 0.049956 |
|
||
| 6 1 3 5 | 3 4 1 1 | 8 22 | 731 | 0.049956 |
|
||
| 6 1 3 5 | 1 5 1 1 | 6 23 | 738 | -0.040660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
Printed all single excitations greater than 0.196667
|
||
|
||
Printed all double excitations greater than 0.036360
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
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 1.1228622340 30.5546356644
|
||
2 1.1514077651 31.3313990787
|
||
3 1.7666115205 48.0719448337
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -106.574634604921627
|
||
@@ 4 2 -106.546089073821605
|
||
@@ 4 3 -105.930885318441312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.5546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4804 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1212 % / 0.3984 %
|
||
|
||
||T1||/||T2|| : 13.8369
|
||
|
||
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 | | 0.705189 |
|
||
| 3 2 | 1 1 | 3 | | 0.705189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004066 |
|
||
| 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | 0.003530 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.003965 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004066 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | -0.003530 |
|
||
| 3 2 1 1 | 2 1 1 2 | 2 3 | (+) 28 | -0.003568 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.003022 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (+) 40 | 0.003568 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.003965 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.003022 |
|
||
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.003807 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.007847 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005678 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.009654 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.005437 |
|
||
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.003644 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006036 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.009033 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.005312 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.009382 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.003892 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005678 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.009654 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.003644 |
|
||
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.003807 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.005437 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.007847 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004379 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.006294 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004379 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008740 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.006294 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.004454 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.008572 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.009991 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006036 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.009033 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.009382 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.005312 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.003892 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.004454 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.008572 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.009991 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004251 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.005448 |
|
||
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004355 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.013764 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.003361 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.003679 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.009414 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.010814 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.003265 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.012231 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005461 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 216 | -0.002981 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.008266 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.008060 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.011562 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (+) 211 | -0.003593 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.004606 |
|
||
| 8 1 5 1 | 1 2 1 2 | 7 7 | (-) 218 | -0.003297 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.005024 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.006722 |
|
||
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005461 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (+) 251 | -0.003593 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.004606 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004251 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.005448 |
|
||
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.004355 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.009414 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.010814 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.013764 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (+) 256 | -0.002981 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.008266 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.003265 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.008060 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.011562 |
|
||
| 2 3 3 3 | 1 1 1 1 | 5 13 | (-) 258 | -0.003297 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.005024 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.006722 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.003361 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.012231 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.003679 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | 0.003381 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.002999 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.008350 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.003878 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.003381 |
|
||
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.003235 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.002999 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.008350 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.003878 |
|
||
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.003235 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.003836 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.003836 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.004032 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.005954 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.004576 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.007532 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.005702 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.003501 |
|
||
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | 0.003395 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.006257 |
|
||
| 8 6 1 2 | 1 1 1 1 | 1 13 | (-) 643 | 0.003160 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.003501 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.004032 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.005954 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.004576 |
|
||
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.003395 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.006257 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.007532 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.005702 |
|
||
| 7 1 2 5 | 2 2 1 1 | 4 20 | (-) 709 | 0.003160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.199480
|
||
|
||
|
||
Printed all double excitations greater than 0.002883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.3314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4243 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1233 % / 0.4524 %
|
||
|
||
||T1||/||T2|| : 13.1412
|
||
|
||
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 | | -0.705066 |
|
||
| 3 2 | 1 1 | 3 | | 0.705066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.016434 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.016434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9974
|
||
|
||
|
||
Printed all single excitations greater than 0.199423
|
||
|
||
|
||
Printed all double excitations greater than 0.015175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 48.0719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3608 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1673 % / 0.4718 %
|
||
|
||
||T1||/||T2|| : 12.4681
|
||
|
||
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 | | 0.992966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 63 | -0.016955 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 140 | -0.016955 |
|
||
| 8 1 1 5 | 1 5 2 1 | 2 23 | (-) 734 | -0.024452 |
|
||
| 7 1 2 5 | 1 5 1 1 | 3 23 | (-) 735 | 0.017554 |
|
||
| 6 1 3 5 | 3 4 1 1 | 8 22 | (-) 731 | -0.024452 |
|
||
| 6 1 3 5 | 1 5 1 1 | 6 23 | (-) 738 | 0.020185 |
|
||
| 4 1 5 5 | 1 4 1 1 | 9 22 | (-) 732 | 0.017554 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199360
|
||
|
||
|
||
Printed all double excitations greater than 0.015990
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8661801339 23.5699604182
|
||
2 0.8685279848 23.6338486902
|
||
3 0.9611776058 26.1549731243
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -106.831316705043051
|
||
@@ 5 2 -106.828968854177987
|
||
@@ 5 3 -106.736319233171002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0593 %
|
||
|
||
Double Excitation Contribution : 1.9407 %
|
||
|
||
||T1||/||T2|| : 7.1083
|
||
|
||
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 | | 0.692298 |
|
||
| 7 3 | 1 1 | 16 | | -0.692298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.032940 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.032940 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.035403 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.035403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.198050
|
||
|
||
Printed all double excitations greater than 0.027862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2767 %
|
||
|
||
Double Excitation Contribution : 2.7233 %
|
||
|
||
||T1||/||T2|| : 5.9767
|
||
|
||
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 | | -0.330668 |
|
||
| 5 1 | 1 2 | 7 | | 0.901234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.056974 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | 131 | 0.033211 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | 133 | 0.033211 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.069056 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.037730 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | 275 | -0.033698 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.037730 |
|
||
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.038472 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | 335 | -0.033698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.197258
|
||
|
||
Printed all double excitations greater than 0.033005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0810 %
|
||
|
||
Double Excitation Contribution : 2.9190 %
|
||
|
||
||T1||/||T2|| : 5.7670
|
||
|
||
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 | | 0.793234 |
|
||
| 1 5 | 2 1 | 20 | | -0.263010 |
|
||
| 6 2 | 1 1 | 13 | | -0.351366 |
|
||
| 7 3 | 1 1 | 16 | | -0.351366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.064498 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.064498 |
|
||
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.051792 |
|
||
| 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.040049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.197059
|
||
|
||
Printed all double excitations greater than 0.034170
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7767220825 21.1356830125
|
||
2 0.8062967863 21.9404516387
|
||
3 0.8249729343 22.4486554769
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -106.920774756382656
|
||
@@ 5 2 -106.891200052649808
|
||
@@ 5 3 -106.872523904671624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6052 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1209 % / 0.2739 %
|
||
|
||
||T1||/||T2|| : 15.8828
|
||
|
||
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 | | -0.294232 |
|
||
| 5 1 | 1 2 | 7 | | 0.476865 |
|
||
| 6 2 | 1 1 | 13 | | 0.553920 |
|
||
| 7 3 | 1 1 | 16 | | 0.553920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.002875 |
|
||
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | 0.002516 |
|
||
| 5 1 1 1 | 6 1 1 2 | 6 6 | (-) 121 | -0.002549 |
|
||
| 5 1 1 1 | 1 1 2 2 | 7 6 | (+) 122 | -0.002992 |
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.005253 |
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.007772 |
|
||
| 5 1 1 1 | 2 2 2 2 | 8 7 | (-) 146 | 0.003218 |
|
||
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.002516 |
|
||
| 7 1 3 1 | 2 1 1 1 | 17 1 | (+) 17 | 0.002564 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.009339 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.009339 |
|
||
| 7 1 3 1 | 2 2 1 2 | 17 7 | (-) 155 | -0.006154 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.005791 |
|
||
| 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | 0.006334 |
|
||
| 1 1 5 1 | 4 1 1 2 | 22 6 | (+) 137 | -0.004095 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.002894 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (-) 241 | -0.003750 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.004775 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003350 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003923 |
|
||
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.003048 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.005738 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.003655 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.003969 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.005710 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.007038 |
|
||
| 7 2 3 2 | 2 1 1 1 | 17 11 | (-) 247 | 0.003032 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003149 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003002 |
|
||
| 1 2 5 2 | 2 1 1 1 | 20 11 | (-) 250 | -0.002538 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.010281 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.008468 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.002971 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.002786 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.011170 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.002894 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (-) 301 | -0.003750 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003923 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003048 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.005710 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.007038 |
|
||
| 5 3 1 3 | 2 2 2 1 | 8 14 | (-) 307 | 0.003032 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003149 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003002 |
|
||
| 5 3 1 3 | 5 2 2 1 | 11 14 | (-) 310 | -0.002538 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.007529 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.008468 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.005438 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.010281 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.004775 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003350 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.005738 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.003655 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.003969 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.004756 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.003666 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.002786 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.002971 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.004874 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.004874 |
|
||
| 5 5 1 5 | 1 3 2 1 | 7 17 | (-) 375 | 0.003241 |
|
||
| 5 5 1 5 | 2 3 2 1 | 8 17 | (-) 376 | -0.003028 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003538 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.003538 |
|
||
| 5 5 1 5 | 4 4 1 1 | 4 18 | (-) 395 | -0.006899 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.011170 |
|
||
| 7 5 3 5 | 3 3 1 1 | 18 17 | (-) 386 | 0.002572 |
|
||
| 1 5 5 5 | 4 2 1 1 | 22 16 | (-) 367 | -0.003805 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.003757 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003106 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.002852 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.003252 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.003556 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.003556 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.007770 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.007770 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004450 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.004102 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002518 |
|
||
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.005121 |
|
||
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.007207 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.002630 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003277 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003266 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.003537 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.005735 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004310 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.009950 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.005735 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003100 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.005737 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003203 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.003757 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003106 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.002852 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003252 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.007770 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.003556 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.007770 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004450 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004102 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002518 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.003556 |
|
||
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.005121 |
|
||
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.007207 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.002630 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003277 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.005735 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.009950 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004310 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003266 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.003537 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.005735 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.005737 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003100 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003203 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003923 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003923 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007529 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003666 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.005438 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.199605
|
||
|
||
|
||
Printed all double excitations greater than 0.002513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5058 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1385 % / 0.3557 %
|
||
|
||
||T1||/||T2|| : 14.1898
|
||
|
||
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 | | -0.423549 |
|
||
| 5 1 | 1 2 | 7 | | 0.676498 |
|
||
| 6 2 | 1 1 | 13 | | -0.400435 |
|
||
| 7 3 | 1 1 | 16 | | -0.400435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.017203 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.017203 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.199505
|
||
|
||
|
||
Printed all double excitations greater than 0.014060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5329 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1258 % / 0.3413 %
|
||
|
||
||T1||/||T2|| : 14.5978
|
||
|
||
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 | | 0.690651 |
|
||
| 7 3 | 1 1 | 16 | | -0.690651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004808 |
|
||
| 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | 0.003606 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.008069 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.009311 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.004395 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004397 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.005075 |
|
||
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.003847 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.004092 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004682 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.003853 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.005481 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.008240 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.011194 |
|
||
| 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | -0.003528 |
|
||
| 7 2 3 2 | 2 1 1 1 | 17 11 | (-) 247 | 0.003619 |
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003796 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003425 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.004166 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013185 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.012055 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003718 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.006846 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.004958 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005852 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004393 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004808 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | -0.003606 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.005075 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | 0.003847 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.008240 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.011194 |
|
||
| 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | 0.003528 |
|
||
| 5 3 1 3 | 2 2 2 1 | 8 14 | (-) 307 | -0.003619 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | -0.003425 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.004166 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.009672 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.012055 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.002855 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.008069 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013185 |
|
||
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003193 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.009311 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.004395 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | -0.004397 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.004092 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004682 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.003853 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.005481 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.004052 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.006846 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.003832 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.004958 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003796 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003718 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003193 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.002812 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.002812 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004178 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.004178 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.005852 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.004393 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004754 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003921 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004180 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.003762 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005182 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.002743 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009659 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.007007 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005686 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.004686 |
|
||
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003299 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003394 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002906 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.002879 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003331 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | -0.004314 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004114 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004846 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003192 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.006757 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.003004 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003760 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.008362 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.004997 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003653 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.002974 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003399 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.003368 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003628 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004754 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.003921 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004180 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.003762 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.007007 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.005182 |
|
||
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | -0.002743 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.009659 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.005686 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.004686 |
|
||
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003299 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003394 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.002906 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.003004 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.002879 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | -0.003331 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | 0.004314 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.006757 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.003368 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.008362 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.004997 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003653 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.002974 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.003760 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | -0.004114 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.004846 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003192 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | 0.003399 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.003628 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004544 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.005273 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.002988 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.002902 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.004214 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004544 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.005273 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.002988 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009672 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003832 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.002855 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.002902 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.004214 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004052 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.199532
|
||
|
||
|
||
Printed all double excitations greater than 0.002734
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6419958913 17.4695968593
|
||
2 0.8981284522 24.4393183825
|
||
3 1.1499937655 31.2929221926
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.055500947632510
|
||
@@ 6 2 -106.799368386739076
|
||
@@ 6 3 -106.547503073410127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2728 %
|
||
|
||
Double Excitation Contribution : 2.7272 %
|
||
|
||
||T1||/||T2|| : 5.9722
|
||
|
||
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 | | 0.974891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.072282 |
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.040057 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.054637 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.038412 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.044844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.197254
|
||
|
||
Printed all double excitations greater than 0.033029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5754 %
|
||
|
||
Double Excitation Contribution : 2.4246 %
|
||
|
||
||T1||/||T2|| : 6.3438
|
||
|
||
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 | | 0.984754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.036898 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.053500 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.053296 |
|
||
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.037415 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.031496 |
|
||
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.057992 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.038416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
Printed all single excitations greater than 0.197561
|
||
|
||
Printed all double excitations greater than 0.031142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9936 %
|
||
|
||
Double Excitation Contribution : 3.0064 %
|
||
|
||
||T1||/||T2|| : 5.6800
|
||
|
||
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 | | 0.981394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.062827 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.056342 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.050362 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.071269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.196971
|
||
|
||
Printed all double excitations greater than 0.034678
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5776028986 15.7173743936
|
||
2 0.8842965748 24.0629338516
|
||
3 1.1348591196 30.8810875277
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.119893940366708
|
||
@@ 6 2 -106.813200264160699
|
||
@@ 6 3 -106.562637719325124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1824 % / 0.4832 %
|
||
|
||
||T1||/||T2|| : 12.2170
|
||
|
||
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 | | 0.979871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.016988 |
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.017836 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.026149 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.018673 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.020630 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.017060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.199333
|
||
|
||
|
||
Printed all double excitations greater than 0.016316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3230 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1780 % / 0.4990 %
|
||
|
||
||T1||/||T2|| : 12.1127
|
||
|
||
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 | | 0.989558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.018157 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (+) 198 | 0.017921 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.026216 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.018731 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.026090 |
|
||
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.018336 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.019223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.199322
|
||
|
||
|
||
Printed all double excitations greater than 0.016456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8811 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0811 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2537 % / 0.6652 %
|
||
|
||
||T1||/||T2|| : 10.3841
|
||
|
||
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 | | 0.986717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.022405 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.031246 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.029343 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.025004 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.026103 |
|
||
| 8 3 2 2 | 1 2 1 1 | 7 4 | (+) 651 | -0.023832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.199079
|
||
|
||
|
||
Printed all double excitations greater than 0.019172
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6419958913 17.4695968593
|
||
2 0.8981284522 24.4393183825
|
||
3 1.1499937655 31.2929221926
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.055500947632510
|
||
@@ 7 2 -106.799368386739062
|
||
@@ 7 3 -106.547503073410141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2728 %
|
||
|
||
Double Excitation Contribution : 2.7272 %
|
||
|
||
||T1||/||T2|| : 5.9722
|
||
|
||
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 | | 0.974891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.054637 |
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.040057 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.038412 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.072282 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.044844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.197254
|
||
|
||
Printed all double excitations greater than 0.033029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5754 %
|
||
|
||
Double Excitation Contribution : 2.4246 %
|
||
|
||
||T1||/||T2|| : 6.3438
|
||
|
||
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 | | 0.984754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.037415 |
|
||
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.036898 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.053296 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.053500 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.031496 |
|
||
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.057992 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.038416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
Printed all single excitations greater than 0.197561
|
||
|
||
Printed all double excitations greater than 0.031142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9936 %
|
||
|
||
Double Excitation Contribution : 3.0064 %
|
||
|
||
||T1||/||T2|| : 5.6800
|
||
|
||
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 | | 0.981394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.062827 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.050362 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.056342 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.071269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.196971
|
||
|
||
Printed all double excitations greater than 0.034678
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5776028986 15.7173743936
|
||
2 0.8842965748 24.0629338516
|
||
3 1.1348591196 30.8810875277
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.119893940366708
|
||
@@ 7 2 -106.813200264160685
|
||
@@ 7 3 -106.562637719325139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1824 % / 0.4832 %
|
||
|
||
||T1||/||T2|| : 12.2170
|
||
|
||
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 | | 0.979871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.017060 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.026149 |
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.017836 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.018673 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.016988 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.020630 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.199333
|
||
|
||
|
||
Printed all double excitations greater than 0.016316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3230 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1780 % / 0.4990 %
|
||
|
||
||T1||/||T2|| : 12.1127
|
||
|
||
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 | | 0.989558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.018336 |
|
||
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.018157 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.018731 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.026090 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (+) 159 | 0.017921 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.026216 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.019223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.199322
|
||
|
||
|
||
Printed all double excitations greater than 0.016456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8811 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0811 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2537 % / 0.6652 %
|
||
|
||
||T1||/||T2|| : 10.3841
|
||
|
||
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 | | 0.986717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.022405 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.031246 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | (+) 555 | 0.023832 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.025004 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.029343 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.026103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.199079
|
||
|
||
|
||
Printed all double excitations greater than 0.019172
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
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 0.8595549688 23.3896805044
|
||
2 0.8661807036 23.5699759219
|
||
3 1.5999205818 43.5360536581
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -106.837941870175143
|
||
@@ 8 2 -106.831316135293221
|
||
@@ 8 3 -106.097576257082906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3906 %
|
||
|
||
Double Excitation Contribution : 1.6094 %
|
||
|
||
||T1||/||T2|| : 7.8188
|
||
|
||
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 | | 0.691265 |
|
||
| 7 2 | 1 1 | 3 | | -0.691263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.029106 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.029106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.198384
|
||
|
||
Printed all double excitations greater than 0.025373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0593 %
|
||
|
||
Double Excitation Contribution : 1.9407 %
|
||
|
||
||T1||/||T2|| : 7.1082
|
||
|
||
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 | | 0.692298 |
|
||
| 7 2 | 1 1 | 3 | | 0.692298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.035407 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.035423 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.029658 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.029656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.198050
|
||
|
||
Printed all double excitations greater than 0.027862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.5361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7882 %
|
||
|
||
Double Excitation Contribution : 3.2118 %
|
||
|
||
||T1||/||T2|| : 5.4896
|
||
|
||
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 | | -0.686558 |
|
||
| 7 2 | 2 1 | 4 | | 0.686648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.040541 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.037584 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.036059 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.036054 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.037579 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.040537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.196762
|
||
|
||
Printed all double excitations greater than 0.035843
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
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 0.8249734028 22.4486682271
|
||
2 0.8582430147 23.3539804186
|
||
3 1.5683779216 42.6777342111
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -106.872523436111791
|
||
@@ 8 2 -106.839253824227526
|
||
@@ 8 3 -106.129118917326963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5329 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1258 % / 0.3413 %
|
||
|
||
||T1||/||T2|| : 14.5981
|
||
|
||
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 | | 0.690651 |
|
||
| 7 2 | 1 1 | 3 | | 0.690651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.005076 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.003982 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.005014 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003933 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004742 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003832 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004742 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003933 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.005076 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.002812 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.009671 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.002855 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.005014 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | 0.002812 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.003982 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.004053 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004178 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004178 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.004755 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.003921 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.004180 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.003762 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.009660 |
|
||
| 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.002743 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007008 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005685 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004687 |
|
||
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003299 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003394 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.002907 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.005182 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.002879 |
|
||
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003331 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003368 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.003005 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004314 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004114 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.004846 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.002902 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003761 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.008361 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.004997 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003654 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.002974 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.006757 |
|
||
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003399 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003629 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003192 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.004755 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.003921 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.004180 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.003762 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.005182 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.002743 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.007008 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.009660 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005685 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004687 |
|
||
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003299 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003394 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.002907 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.002879 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003331 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004314 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003192 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.003005 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.008361 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.004997 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003654 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.002974 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003761 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004114 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.004846 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.006757 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003368 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.002902 |
|
||
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003399 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.003629 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.008239 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.011193 |
|
||
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003528 |
|
||
| 8 1 1 1 | 1 1 2 2 | 2 6 | (-) 598 | 0.003618 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.009310 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.004395 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.006184 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004808 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.002988 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.003425 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.004166 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.004398 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.004215 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.004092 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.004682 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.003853 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.005482 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005852 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004393 |
|
||
| 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.003607 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004544 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.005273 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.003846 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.013648 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.004196 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.011589 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.004459 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.002946 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004808 |
|
||
| 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.003607 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004544 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.005273 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.003846 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | -0.008239 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.011193 |
|
||
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.003528 |
|
||
| 6 2 3 2 | 3 2 1 1 | 8 12 | (-) 658 | 0.003618 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.002988 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.003425 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.004166 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.004215 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.009671 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.011589 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.002855 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.002946 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.013648 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.004196 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.009310 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.004395 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.004398 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.004092 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.004682 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.003853 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.005482 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004393 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.004053 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.006184 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003832 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.004459 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.199532
|
||
|
||
|
||
Printed all double excitations greater than 0.002734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3838 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1547 % / 0.4616 %
|
||
|
||
||T1||/||T2|| : 12.6994
|
||
|
||
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 | | -0.694527 |
|
||
| 7 2 | 1 1 | 3 | | 0.694527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.017527 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.017527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.199383
|
||
|
||
|
||
Printed all double excitations greater than 0.015700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.6777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0563 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2009 % / 0.7428 %
|
||
|
||
||T1||/||T2|| : 10.2453
|
||
|
||
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 | | 0.686683 |
|
||
| 7 2 | 2 1 | 4 | | 0.686683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.020090 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.020090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
|
||
Printed all single excitations greater than 0.199054
|
||
|
||
|
||
Printed all double excitations greater than 0.019429
|
||
|
||
|
||
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 : -107.6974968389294958
|
||
Iter. 1: Coupled cluster CCSD energy : -107.7086871054156774
|
||
Iter. 2: Coupled cluster CCSD energy : -107.7121524398591106
|
||
Iter. 3: Coupled cluster CCSD energy : -107.7121529150367962
|
||
Iter. 4: Coupled cluster CCSD energy : -107.7121752341481624
|
||
Iter. 5: Coupled cluster CCSD energy : -107.7121759228290756
|
||
Iter. 6: Coupled cluster CCSD energy : -107.7121761428521722
|
||
Iter. 7: Coupled cluster CCSD energy : -107.7121762633580317
|
||
Iter. 8: Coupled cluster CCSD energy : -107.7121762488684169
|
||
Iter. 9: Coupled cluster CCSD energy : -107.7121762471335416
|
||
|
||
CCSD energy converged to within 0.10D-07 is -107.712176247134
|
||
Final 2-norm of the CC vector function: 8.46774817D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -107.4802994118
|
||
|
||
Total RSTAR energy: -107.6974968389
|
||
|
||
Total CCSD energy: -107.7121762471
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.8879232464 24.1616206055
|
||
2 0.9708958617 26.4194203207
|
||
3 1.0921270233 29.7182880379
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.824253000779549
|
||
@@ 1 2 -106.741280385429533
|
||
@@ 1 3 -106.620049223805623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0497 %
|
||
|
||
Double Excitation Contribution : 3.9503 %
|
||
|
||
||T1||/||T2|| : 4.9310
|
||
|
||
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 | | -0.242913 |
|
||
| 5 5 | 1 1 | 15 | | 0.925024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.061187 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.046372 |
|
||
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.058871 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.053970 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.053970 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.046441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.196010
|
||
|
||
Printed all double excitations greater than 0.039751
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4282 %
|
||
|
||
Double Excitation Contribution : 4.5718 %
|
||
|
||
||T1||/||T2|| : 4.5687
|
||
|
||
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 | | 0.919508 |
|
||
| 5 5 | 1 1 | 15 | | 0.270248 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.048484 |
|
||
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.052178 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.042979 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.042979 |
|
||
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.048299 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.071078 |
|
||
| 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.045427 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.071078 |
|
||
| 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.045427 |
|
||
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.047391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.195375
|
||
|
||
Printed all double excitations greater than 0.042763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3582 %
|
||
|
||
Double Excitation Contribution : 4.6418 %
|
||
|
||
||T1||/||T2|| : 4.5325
|
||
|
||
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 | | 0.946168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.058309 |
|
||
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.058309 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.064521 |
|
||
| 1 6 5 2 | 2 2 1 1 | 20 14 | 624 | -0.044131 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.064521 |
|
||
| 1 7 5 3 | 2 2 1 1 | 20 17 | 627 | -0.044131 |
|
||
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.049869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
Printed all single excitations greater than 0.195303
|
||
|
||
Printed all double excitations greater than 0.043090
|
||
|
||
--------------------------
|
||
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 0.7887608033 21.4632732689
|
||
2 0.9550332476 25.9877766328
|
||
3 1.0089936351 27.4561134713
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.923415443814548
|
||
@@ 1 2 -106.757142999568515
|
||
@@ 1 3 -106.703182611989391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3959 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1279 % / 0.4762 %
|
||
|
||
||T1||/||T2|| : 12.8274
|
||
|
||
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 | | -0.477362 |
|
||
| 5 5 | 1 1 | 15 | | 0.847223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.016313 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.016301 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.017608 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.017608 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.016606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.199395
|
||
|
||
|
||
Printed all double excitations greater than 0.015544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5215 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3230 % / 1.1555 %
|
||
|
||
||T1||/||T2|| : 8.1631
|
||
|
||
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 | | 0.871675 |
|
||
| 5 5 | 1 1 | 15 | | 0.438142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.039450 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.026167 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.026167 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.035050 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.035050 |
|
||
| 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.025431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.198516
|
||
|
||
|
||
Printed all double excitations greater than 0.024319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6455 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3834 % / 0.9712 %
|
||
|
||
||T1||/||T2|| : 8.5338
|
||
|
||
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 | | 0.900279 |
|
||
| 2 2 | 1 1 | 11 | | -0.227245 |
|
||
| 3 3 | 1 1 | 13 | | -0.227245 |
|
||
| 5 5 | 1 1 | 15 | | 0.247124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.031455 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.031455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.198641
|
||
|
||
|
||
Printed all double excitations greater than 0.023277
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6704728682 18.2444948199
|
||
2 0.9042760770 24.6066037642
|
||
3 1.2041404744 32.7663290905
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.041703378899385
|
||
@@ 2 2 -106.807900170094342
|
||
@@ 2 3 -106.508035772776594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6470 %
|
||
|
||
Double Excitation Contribution : 4.3530 %
|
||
|
||
||T1||/||T2|| : 4.6875
|
||
|
||
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 | | 0.969811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.104066 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.049875 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.068735 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.043989 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.052736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.195599
|
||
|
||
Printed all double excitations greater than 0.041728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0253 %
|
||
|
||
Double Excitation Contribution : 3.9747 %
|
||
|
||
||T1||/||T2|| : 4.9152
|
||
|
||
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 | | 0.975337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.073396 |
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.042537 |
|
||
| 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.042144 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.044313 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.061532 |
|
||
| 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.041568 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.064010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.195985
|
||
|
||
Printed all double excitations greater than 0.039873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7662 %
|
||
|
||
Double Excitation Contribution : 4.2338 %
|
||
|
||
||T1||/||T2|| : 4.7560
|
||
|
||
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 | | 0.974192 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.046400 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.068463 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.076827 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.059263 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.055239 |
|
||
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.049836 |
|
||
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.054022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
Printed all single excitations greater than 0.195720
|
||
|
||
Printed all double excitations greater than 0.041152
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5683022767 15.4642915994
|
||
2 0.8767254041 23.8569118180
|
||
3 1.1864908380 32.2860580543
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.143873970407853
|
||
@@ 2 2 -106.835450843019601
|
||
@@ 2 3 -106.525685409137594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1679 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1455 % / 0.6866 %
|
||
|
||
||T1||/||T2|| : 10.9171
|
||
|
||
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 | | 0.980600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.018533 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.019992 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.018659 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.033659 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.022155 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.199166
|
||
|
||
|
||
Printed all double excitations greater than 0.018244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9229 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2119 % / 0.8652 %
|
||
|
||
||T1||/||T2|| : 9.5833
|
||
|
||
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 | | 0.986799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.020793 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.025479 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.032359 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.031985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.198920
|
||
|
||
|
||
Printed all double excitations greater than 0.020757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.2861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9289 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1603 % / 0.9108 %
|
||
|
||
||T1||/||T2|| : 9.6105
|
||
|
||
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 | | 0.986384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.023992 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.036975 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.028401 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.025950 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.030247 |
|
||
| 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.024064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.198926
|
||
|
||
|
||
Printed all double excitations greater than 0.020699
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6704728682 18.2444948199
|
||
2 0.9042760770 24.6066037642
|
||
3 1.2041404744 32.7663290905
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.041703378899371
|
||
@@ 3 2 -106.807900170094328
|
||
@@ 3 3 -106.508035772776594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6470 %
|
||
|
||
Double Excitation Contribution : 4.3530 %
|
||
|
||
||T1||/||T2|| : 4.6875
|
||
|
||
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 | | 0.969811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.068735 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.043989 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.104066 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.049875 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.052736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.195599
|
||
|
||
Printed all double excitations greater than 0.041728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0253 %
|
||
|
||
Double Excitation Contribution : 3.9747 %
|
||
|
||
||T1||/||T2|| : 4.9152
|
||
|
||
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 | | 0.975337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.073396 |
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.042537 |
|
||
| 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.041568 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.044313 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.064010 |
|
||
| 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.042144 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.061532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.195985
|
||
|
||
Printed all double excitations greater than 0.039873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7662 %
|
||
|
||
Double Excitation Contribution : 4.2338 %
|
||
|
||
||T1||/||T2|| : 4.7560
|
||
|
||
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 | | 0.974192 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.076827 |
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.046400 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.059263 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.068463 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.055239 |
|
||
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.054022 |
|
||
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.049836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
Printed all single excitations greater than 0.195720
|
||
|
||
Printed all double excitations greater than 0.041152
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5683022767 15.4642915994
|
||
2 0.8767254041 23.8569118180
|
||
3 1.1864908380 32.2860580543
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.143873970407853
|
||
@@ 3 2 -106.835450843019586
|
||
@@ 3 3 -106.525685409137594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1679 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1455 % / 0.6866 %
|
||
|
||
||T1||/||T2|| : 10.9171
|
||
|
||
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 | | 0.980600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.033659 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.022155 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.018533 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.019992 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024991 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.018659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.199166
|
||
|
||
|
||
Printed all double excitations greater than 0.018244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9229 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2119 % / 0.8652 %
|
||
|
||
||T1||/||T2|| : 9.5833
|
||
|
||
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 | | 0.986799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.025479 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.031985 |
|
||
| 5 1 3 5 | 6 3 1 1 | 13 21 | (-) 664 | 0.020793 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.032359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.198920
|
||
|
||
|
||
Printed all double excitations greater than 0.020757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.2861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9289 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1603 % / 0.9108 %
|
||
|
||
||T1||/||T2|| : 9.6105
|
||
|
||
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 | | 0.986384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.028401 |
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.023992 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.025950 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.036975 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.030247 |
|
||
| 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.024064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.198926
|
||
|
||
|
||
Printed all double excitations greater than 0.020699
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 1.1340562391 30.8592400380
|
||
2 1.1378035219 30.9612087909
|
||
3 1.2359232087 33.6311812857
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -106.578120008030012
|
||
@@ 4 2 -106.574372725197208
|
||
@@ 4 3 -106.476253038442479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6956 %
|
||
|
||
Double Excitation Contribution : 3.3044 %
|
||
|
||
||T1||/||T2|| : 5.4095
|
||
|
||
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 | | 0.695316 |
|
||
| 3 2 | 1 1 | 3 | | 0.695316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.040296 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.038236 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.040296 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.038236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.196668
|
||
|
||
Printed all double excitations greater than 0.036356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.9612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5933 %
|
||
|
||
Double Excitation Contribution : 3.4067 %
|
||
|
||
||T1||/||T2|| : 5.3249
|
||
|
||
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 | | -0.694958 |
|
||
| 3 2 | 1 1 | 3 | | 0.694958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.037036 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.037036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.196564
|
||
|
||
Printed all double excitations greater than 0.036914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.6312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5652 %
|
||
|
||
Double Excitation Contribution : 99.4348 %
|
||
|
||
||T1||/||T2|| : 0.0754
|
||
|
||
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 | | -0.061716 |
|
||
| 8 5 | 1 1 | 7 | | 0.042564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.685928 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.669049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.015037
|
||
|
||
Printed all double excitations greater than 0.199434
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 1.1126410115 30.2765020519
|
||
2 1.1393547890 31.0034209155
|
||
3 1.2083333030 32.8804217612
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -106.599535235623890
|
||
@@ 4 2 -106.572821458113410
|
||
@@ 4 3 -106.503842944150819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.2765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1007 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1474 % / 0.7519 %
|
||
|
||
||T1||/||T2|| : 10.4975
|
||
|
||
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 | | 0.703848 |
|
||
| 3 2 | 1 1 | 3 | | 0.703848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004149 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004568 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004149 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005137 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004568 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005137 |
|
||
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.005163 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008476 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005730 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.011003 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.006788 |
|
||
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004842 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006538 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.011444 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.003882 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.007834 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.016539 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.007306 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005730 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.011003 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004842 |
|
||
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.005163 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.006788 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008476 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004114 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007005 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004114 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008410 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007005 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.006145 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.010477 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.015048 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006538 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.011444 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.016539 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | -0.003882 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.007834 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.007306 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.006145 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.010477 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.015048 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004011 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006968 |
|
||
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004284 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.015889 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004645 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005284 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.011154 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.014095 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004555 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.014430 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005027 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011663 |
|
||
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004334 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.010019 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.016694 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.005957 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.005149 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.008253 |
|
||
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005027 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.005957 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004011 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006968 |
|
||
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.004284 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.011154 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.014095 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.015889 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.011663 |
|
||
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004334 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004555 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.010019 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.016694 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.005149 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.008253 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004645 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.014430 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005284 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.005544 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | 0.005849 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005228 |
|
||
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004264 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.017276 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.008312 |
|
||
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.005544 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.005849 |
|
||
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004408 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004137 |
|
||
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004143 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005228 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004264 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.017276 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.008312 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004137 |
|
||
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004143 |
|
||
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004408 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006547 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006547 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.007608 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.006691 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.005180 |
|
||
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.005223 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.009835 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.007653 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.006213 |
|
||
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | 0.003935 |
|
||
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | -0.004491 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.006542 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.006213 |
|
||
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.004491 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.007608 |
|
||
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.005223 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.006691 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005180 |
|
||
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.003935 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.006542 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.009835 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.007653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9995
|
||
|
||
|
||
Printed all single excitations greater than 0.199099
|
||
|
||
|
||
Printed all double excitations greater than 0.003793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9927 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1558 % / 0.8515 %
|
||
|
||
||T1||/||T2|| : 9.9133
|
||
|
||
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 | | -0.703536 |
|
||
| 3 2 | 1 1 | 3 | | 0.703536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.009571 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004292 |
|
||
| 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | 0.006073 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004683 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | 0.004292 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | 0.007395 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | 0.006073 |
|
||
| 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 29 | 0.004652 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005326 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | -0.004683 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | -0.005326 |
|
||
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.005458 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008792 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.004130 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.008792 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.007238 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.007617 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.012810 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.008108 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.017897 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.007432 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | -0.004130 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | -0.008792 |
|
||
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.005458 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | -0.007238 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | -0.008792 |
|
||
| 4 1 2 2 | 1 3 1 1 | 5 7 | (+) 83 | 0.004604 |
|
||
| 4 1 2 2 | 1 3 1 1 | 5 7 | (-) 83 | -0.004684 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004802 |
|
||
| 1 1 3 2 | 1 2 1 1 | 6 6 | (-) 71 | -0.004684 |
|
||
| 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | 0.005877 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | -0.004802 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | 0.004802 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.004802 |
|
||
| 1 1 3 2 | 1 5 1 1 | 6 9 | (+) 110 | 0.004165 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.006323 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | -0.011912 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | 0.016284 |
|
||
| 7 1 5 2 | 2 3 1 1 | 12 7 | (-) 90 | -0.004113 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | -0.007617 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | -0.012810 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | -0.017897 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | 0.008108 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | 0.007432 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.006323 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.011912 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.016284 |
|
||
| 1 6 3 5 | 1 2 1 1 | 6 12 | (-) 149 | -0.004113 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004130 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006988 |
|
||
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004331 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.018467 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004734 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005383 |
|
||
| 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | -0.006988 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | (-) 200 | -0.004387 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.010820 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.013951 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004591 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.015922 |
|
||
| 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | 0.006988 |
|
||
| 2 1 3 1 | 1 5 1 1 | 5 5 | (-) 202 | 0.004387 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005161 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011553 |
|
||
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004387 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.009638 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.016667 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.006412 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.004965 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.008147 |
|
||
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005161 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | -0.006412 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | 0.004130 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | 0.006988 |
|
||
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | 0.004331 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.010820 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.013951 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.018467 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | -0.011553 |
|
||
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | 0.004387 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | -0.004591 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | -0.009638 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | 0.016667 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | 0.004965 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | -0.008147 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | -0.004734 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | 0.015922 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | 0.005383 |
|
||
| 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | -0.005383 |
|
||
| 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | 0.005383 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.004483 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.005723 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | 0.006112 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | -0.004987 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.017487 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | 0.008255 |
|
||
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | -0.005723 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.006112 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | -0.004241 |
|
||
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | 0.004230 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.004987 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.017487 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.008255 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004241 |
|
||
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004230 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006819 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | -0.006819 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.007753 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.006334 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.005355 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.010946 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.009871 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.005900 |
|
||
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | -0.004133 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.007648 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | -0.004316 |
|
||
| 8 6 1 2 | 1 1 1 1 | 1 13 | (-) 643 | 0.004252 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.005900 |
|
||
| 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | 0.004316 |
|
||
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | 0.004133 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.007753 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.006334 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | -0.005355 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | -0.007648 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.010946 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | -0.009871 |
|
||
| 7 1 2 5 | 2 2 1 1 | 4 20 | (-) 709 | -0.004252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9995
|
||
|
||
|
||
Printed all single excitations greater than 0.198990
|
||
|
||
|
||
Printed all double excitations greater than 0.004015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0036 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0149 % / 98.9815 %
|
||
|
||
||T1||/||T2|| : 0.0060
|
||
|
||
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 | | -0.003941 |
|
||
| 2 3 | 2 1 | 6 | | 0.001633 |
|
||
| 3 2 | 1 1 | 3 | | 0.003941 |
|
||
| 3 2 | 2 1 | 4 | | -0.001633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.680133 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.669056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9541
|
||
|
||
|
||
Printed all single excitations greater than 0.001207
|
||
|
||
|
||
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 0.8594539504 23.3869316551
|
||
2 0.8631343047 23.4870791899
|
||
3 0.9563602958 26.0238874511
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -106.852722296734512
|
||
@@ 5 2 -106.849041942437523
|
||
@@ 5 3 -106.755815951371048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6339 %
|
||
|
||
Double Excitation Contribution : 3.3661 %
|
||
|
||
||T1||/||T2|| : 5.3579
|
||
|
||
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 | | 0.687139 |
|
||
| 7 3 | 1 1 | 16 | | -0.687139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.067615 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.067615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.196605
|
||
|
||
Printed all double excitations greater than 0.036694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8412 %
|
||
|
||
Double Excitation Contribution : 4.1588 %
|
||
|
||
||T1||/||T2|| : 4.8006
|
||
|
||
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 | | -0.348004 |
|
||
| 5 1 | 1 2 | 7 | | 0.887955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.075981 |
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.044408 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.086764 |
|
||
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.048264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.195797
|
||
|
||
Printed all double excitations greater than 0.040786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7431 %
|
||
|
||
Double Excitation Contribution : 4.2569 %
|
||
|
||
||T1||/||T2|| : 4.7425
|
||
|
||
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 | | 0.744126 |
|
||
| 1 5 | 2 1 | 20 | | -0.304653 |
|
||
| 6 2 | 1 1 | 13 | | -0.379275 |
|
||
| 7 3 | 1 1 | 16 | | -0.379275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.070629 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.070629 |
|
||
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.066714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.195697
|
||
|
||
Printed all double excitations greater than 0.041264
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.7733716988 21.0445144335
|
||
2 0.8024462547 21.8356733439
|
||
3 0.8220910623 22.3702357514
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -106.938804548321926
|
||
@@ 5 2 -106.909729992456008
|
||
@@ 5 3 -106.890085184848772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4947 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1232 % / 0.3821 %
|
||
|
||
||T1||/||T2|| : 14.0328
|
||
|
||
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 | | -0.283676 |
|
||
| 5 1 | 1 2 | 7 | | 0.460213 |
|
||
| 6 2 | 1 1 | 13 | | 0.562872 |
|
||
| 7 3 | 1 1 | 16 | | 0.562872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 1 2 2 | 7 6 | (+) 122 | -0.002848 |
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.005606 |
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.009739 |
|
||
| 5 1 1 1 | 2 2 2 2 | 8 7 | (-) 146 | 0.004020 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.010699 |
|
||
| 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.002872 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.010699 |
|
||
| 7 1 3 1 | 2 2 1 2 | 17 7 | (-) 155 | -0.006509 |
|
||
| 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.002872 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.007867 |
|
||
| 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | 0.007663 |
|
||
| 1 1 5 1 | 4 1 1 2 | 22 6 | (+) 137 | -0.003808 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (-) 241 | -0.003776 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.004660 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004306 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004160 |
|
||
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.002871 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.006349 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004063 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.005347 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.005560 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.007657 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003371 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003565 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.010962 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.008717 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003000 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.012606 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.002935 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (-) 301 | -0.003776 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004160 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.002871 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.005560 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.007657 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003371 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003565 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.007860 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.008717 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.006108 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.010962 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.004660 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004306 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.006349 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004063 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.005347 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.004163 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004023 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003000 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.006951 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.006951 |
|
||
| 5 5 1 5 | 1 3 2 1 | 7 17 | (-) 375 | 0.004409 |
|
||
| 5 5 1 5 | 2 3 2 1 | 8 17 | (-) 376 | -0.004189 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003971 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003604 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.003971 |
|
||
| 5 5 1 5 | 4 4 1 1 | 4 18 | (-) 395 | -0.007640 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.012606 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.002935 |
|
||
| 7 5 3 5 | 3 3 1 1 | 18 17 | (-) 386 | 0.003805 |
|
||
| 1 5 5 5 | 4 2 1 1 | 22 16 | (-) 367 | -0.005896 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003604 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.003807 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003462 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003112 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.003853 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003358 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005157 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005157 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009401 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009401 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005465 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.005754 |
|
||
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003358 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003648 |
|
||
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.007832 |
|
||
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.007254 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003437 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003699 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004455 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.007319 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004476 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.009104 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.007319 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003239 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.005943 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.004615 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.003807 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003462 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.003112 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003853 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009401 |
|
||
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003358 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003358 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005157 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009401 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005465 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005754 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003648 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005157 |
|
||
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.007832 |
|
||
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.007254 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003437 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.007319 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.009104 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004476 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003699 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004455 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.007319 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.005943 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003239 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.004615 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004160 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004160 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007860 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004023 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.006108 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
|
||
Printed all single excitations greater than 0.199494
|
||
|
||
|
||
Printed all double excitations greater than 0.002843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2648 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1412 % / 0.5941 %
|
||
|
||
||T1||/||T2|| : 11.6193
|
||
|
||
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 | | -0.431797 |
|
||
| 5 1 | 1 2 | 7 | | 0.695753 |
|
||
| 6 2 | 1 1 | 13 | | -0.377804 |
|
||
| 7 3 | 1 1 | 16 | | -0.377804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.020371 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.020371 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.017567 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.017567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.199263
|
||
|
||
|
||
Printed all double excitations greater than 0.017149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4001 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1208 % / 0.4791 %
|
||
|
||
||T1||/||T2|| : 12.8721
|
||
|
||
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 | | 0.690097 |
|
||
| 7 3 | 1 1 | 16 | | -0.690097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003172 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003172 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004333 |
|
||
| 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | 0.004166 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.009354 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.011576 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.004577 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.005805 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.005091 |
|
||
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.003600 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003862 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004288 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004302 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.006915 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.008224 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.013248 |
|
||
| 7 2 3 2 | 2 1 1 1 | 17 11 | (-) 247 | 0.003546 |
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003103 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003607 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.004744 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013611 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.012150 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003551 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.006863 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.005660 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006243 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.005258 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004333 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | -0.004166 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.005091 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | 0.003600 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.008224 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.013248 |
|
||
| 5 3 1 3 | 2 2 2 1 | 8 14 | (-) 307 | -0.003546 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | -0.003607 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.004744 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.008333 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.012150 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.009354 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013611 |
|
||
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003561 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.011576 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.004577 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | -0.005805 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003862 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004288 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.004302 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.006915 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.004076 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.006863 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.003610 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.005660 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003103 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003551 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003561 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.004254 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.004254 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004614 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.004614 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.006243 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.005258 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004818 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004294 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004645 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004162 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003694 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007425 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.004316 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011554 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.007568 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006721 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.006764 |
|
||
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003556 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003413 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004043 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003709 |
|
||
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.004399 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003207 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003342 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | -0.005148 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004330 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006149 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003139 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.008718 |
|
||
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003473 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.003708 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004101 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.008292 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.008098 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003685 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.005382 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003334 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.003674 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005223 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004818 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004294 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004645 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.004162 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.007568 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | -0.003694 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.007425 |
|
||
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | -0.004316 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011554 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.006721 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.006764 |
|
||
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003556 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003413 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.004043 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003709 |
|
||
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | 0.004399 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.003708 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003207 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | -0.003342 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | 0.005148 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.008718 |
|
||
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | 0.003473 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.003674 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.008292 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.008098 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003685 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.005382 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.004101 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | -0.004330 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.006149 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003139 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | 0.003334 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.005223 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004649 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.006911 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.005015 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.006355 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004649 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.006911 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.005015 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.008333 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003610 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.006355 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.199399
|
||
|
||
|
||
Printed all double excitations greater than 0.003098
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6376399602 17.3510659450
|
||
2 0.8923926466 24.2832391716
|
||
3 1.1409907562 31.0479378479
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.074536286920846
|
||
@@ 6 2 -106.819783600577807
|
||
@@ 6 3 -106.571185490900234
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9577 %
|
||
|
||
Double Excitation Contribution : 4.0423 %
|
||
|
||
||T1||/||T2|| : 4.8722
|
||
|
||
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 | | 0.968216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.097941 |
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.048069 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.064051 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.041865 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.052875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.195916
|
||
|
||
Printed all double excitations greater than 0.040211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1275 %
|
||
|
||
Double Excitation Contribution : 3.8725 %
|
||
|
||
||T1||/||T2|| : 4.9823
|
||
|
||
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 | | 0.977089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.041022 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.063419 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.061574 |
|
||
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.041712 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.052577 |
|
||
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.064341 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.051405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.196089
|
||
|
||
Printed all double excitations greater than 0.039357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2650 %
|
||
|
||
Double Excitation Contribution : 4.7350 %
|
||
|
||
||T1||/||T2|| : 4.4854
|
||
|
||
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 | | 0.971699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.057075 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.072925 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.054562 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.046759 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.054611 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.089084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.195208
|
||
|
||
Printed all double excitations greater than 0.043520
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5752152592 15.6524034215
|
||
2 0.8789807229 23.9182821645
|
||
3 1.1270744710 30.6692564636
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.136960987933747
|
||
@@ 6 2 -106.833195524215512
|
||
@@ 6 3 -106.585101776133428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1233 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1756 % / 0.7011 %
|
||
|
||
||T1||/||T2|| : 10.6332
|
||
|
||
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 | | 0.978554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.019837 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.034078 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.022199 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.199121
|
||
|
||
|
||
Printed all double excitations greater than 0.018726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0023 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1500 % / 0.8477 %
|
||
|
||
||T1||/||T2|| : 9.9613
|
||
|
||
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 | | 0.987889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.020675 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.031853 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.032274 |
|
||
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.020814 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.030069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.199000
|
||
|
||
|
||
Printed all double excitations greater than 0.019977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.6693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6760 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2405 % / 1.0835 %
|
||
|
||
||T1||/||T2|| : 8.6330
|
||
|
||
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 | | 0.984887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.024822 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.038352 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.028896 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.023868 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.031306 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.031900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198672
|
||
|
||
|
||
Printed all double excitations greater than 0.023013
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6376399602 17.3510659450
|
||
2 0.8923926466 24.2832391716
|
||
3 1.1409907562 31.0479378479
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.074536286920832
|
||
@@ 7 2 -106.819783600577807
|
||
@@ 7 3 -106.571185490900262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9577 %
|
||
|
||
Double Excitation Contribution : 4.0423 %
|
||
|
||
||T1||/||T2|| : 4.8722
|
||
|
||
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 | | 0.968216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.064051 |
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.048069 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.041865 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.097941 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.052875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.195916
|
||
|
||
Printed all double excitations greater than 0.040211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1275 %
|
||
|
||
Double Excitation Contribution : 3.8725 %
|
||
|
||
||T1||/||T2|| : 4.9823
|
||
|
||
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 | | 0.977089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.041712 |
|
||
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.041022 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.061574 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.063419 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.052577 |
|
||
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.064341 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.051405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.196089
|
||
|
||
Printed all double excitations greater than 0.039357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2650 %
|
||
|
||
Double Excitation Contribution : 4.7350 %
|
||
|
||
||T1||/||T2|| : 4.4854
|
||
|
||
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 | | 0.971699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.057075 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.072925 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.054611 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.046759 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.054562 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.089084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.195208
|
||
|
||
Printed all double excitations greater than 0.043520
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5752152592 15.6524034215
|
||
2 0.8789807229 23.9182821645
|
||
3 1.1270744710 30.6692564636
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.136960987933733
|
||
@@ 7 2 -106.833195524215512
|
||
@@ 7 3 -106.585101776133413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1233 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1756 % / 0.7011 %
|
||
|
||
||T1||/||T2|| : 10.6332
|
||
|
||
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 | | 0.978554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.034078 |
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.019837 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.022199 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.199121
|
||
|
||
|
||
Printed all double excitations greater than 0.018726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0023 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1500 % / 0.8477 %
|
||
|
||
||T1||/||T2|| : 9.9613
|
||
|
||
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 | | 0.987889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.020814 |
|
||
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.020675 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.032274 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.031853 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.030069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.199000
|
||
|
||
|
||
Printed all double excitations greater than 0.019977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.6693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6760 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2405 % / 1.0835 %
|
||
|
||
||T1||/||T2|| : 8.6330
|
||
|
||
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 | | 0.984887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.024822 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.038352 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.031306 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.023868 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.028896 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.031900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198672
|
||
|
||
|
||
Printed all double excitations greater than 0.023013
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.8567646754 23.3137527610
|
||
2 0.8594539498 23.3869316380
|
||
3 1.3962785634 37.9946724519
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -106.855411571689686
|
||
@@ 8 2 -106.852722297363400
|
||
@@ 8 3 -106.315897683765797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8127 %
|
||
|
||
Double Excitation Contribution : 2.1873 %
|
||
|
||
||T1||/||T2|| : 6.6872
|
||
|
||
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 | | 0.689244 |
|
||
| 7 2 | 1 1 | 3 | | -0.689244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.030263 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.030263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.197801
|
||
|
||
Printed all double excitations greater than 0.029579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6339 %
|
||
|
||
Double Excitation Contribution : 3.3661 %
|
||
|
||
||T1||/||T2|| : 5.3579
|
||
|
||
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 | | 0.687139 |
|
||
| 7 2 | 1 1 | 3 | | 0.687139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.067615 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.067615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.196605
|
||
|
||
Printed all double excitations greater than 0.036694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.9947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0468 %
|
||
|
||
Double Excitation Contribution : 99.9532 %
|
||
|
||
||T1||/||T2|| : 0.0216
|
||
|
||
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 | | 0.014763 |
|
||
| 7 2 | 2 1 | 4 | | -0.014760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.599060 |
|
||
| 5 3 2 1 | 6 1 1 2 | 12 3 | 203 | 0.243275 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.219455 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.599060 |
|
||
| 5 2 3 1 | 5 1 1 2 | 12 3 | 398 | -0.243273 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.219458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.004326
|
||
|
||
Printed all double excitations greater than 0.199953
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.8220907211 22.3702264673
|
||
2 0.8504333342 23.1414682020
|
||
3 1.2307582870 33.4906366164
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -106.890085526033118
|
||
@@ 8 2 -106.861742912930040
|
||
@@ 8 3 -106.481417960160044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4001 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1208 % / 0.4791 %
|
||
|
||
||T1||/||T2|| : 12.8720
|
||
|
||
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 | | 0.690095 |
|
||
| 7 2 | 1 1 | 3 | | 0.690095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003173 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003173 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.005091 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.003853 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.005169 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.004083 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005129 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003611 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005129 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.004083 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.005091 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.004256 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.008333 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.005169 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | 0.004256 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.003853 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.004076 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004614 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004614 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.004817 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004294 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.004645 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004162 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011553 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003694 |
|
||
| 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.004320 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007568 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006722 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.006764 |
|
||
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003556 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003413 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004042 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007426 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003707 |
|
||
| 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.004395 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | -0.003207 |
|
||
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003342 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003674 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.003708 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005148 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004331 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006148 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004101 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.008295 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.008096 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003683 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005382 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.008718 |
|
||
| 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003473 |
|
||
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003334 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005223 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003140 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.004817 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004294 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.004645 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004162 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007426 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.004320 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.007568 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011553 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006722 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.006764 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003694 |
|
||
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003556 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003413 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004042 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003707 |
|
||
| 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.004395 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | -0.003207 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003342 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005148 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003140 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.003708 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.008295 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.008096 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003683 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005382 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004101 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004331 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006148 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.008718 |
|
||
| 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003473 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003674 |
|
||
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003334 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005223 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.008227 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.013246 |
|
||
| 8 1 1 1 | 1 1 2 2 | 2 6 | (-) 598 | 0.003544 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.011573 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.004575 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.006623 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004333 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005016 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.003607 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.004744 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005805 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006354 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003861 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.004289 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004301 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006916 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006244 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005258 |
|
||
| 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.004166 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004649 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006911 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.003600 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.014581 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005652 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.011181 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.003343 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004033 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004333 |
|
||
| 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.004166 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004649 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006911 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.003600 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | -0.008227 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.013246 |
|
||
| 6 2 3 2 | 3 2 1 1 | 8 12 | (-) 658 | 0.003544 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005016 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.003607 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.004744 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006354 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.008333 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.011181 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004033 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.014581 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005652 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.011573 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.004575 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005805 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003861 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.004289 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004301 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006916 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005258 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.004076 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.006623 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003611 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.003343 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.199399
|
||
|
||
|
||
Printed all double excitations greater than 0.003098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9845 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1526 % / 0.8629 %
|
||
|
||
||T1||/||T2|| : 9.8731
|
||
|
||
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 | | -0.692840 |
|
||
| 7 2 | 1 1 | 3 | | 0.692840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.035222 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.035222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.198982
|
||
|
||
|
||
Printed all double excitations greater than 0.020154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.4906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2481 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5558 % / 97.1961 %
|
||
|
||
||T1||/||T2|| : 0.1517
|
||
|
||
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 | | 0.122591 |
|
||
| 8 1 | 1 2 | 2 | | -0.085290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.669617 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.669617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
|
||
Printed all single excitations greater than 0.029987
|
||
|
||
|
||
Printed all double excitations greater than 0.197739
|
||
|
||
|
||
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 : -107.7121762471335416
|
||
Iter. 1: Coupled cluster CC3 energy : -107.7163817981000449
|
||
Iter. 2: Coupled cluster CC3 energy : -107.7165578614876864
|
||
Iter. 3: Coupled cluster CC3 energy : -107.7166239786659361
|
||
Iter. 4: Coupled cluster CC3 energy : -107.7166256909279127
|
||
Iter. 5: Coupled cluster CC3 energy : -107.7166253306717181
|
||
Iter. 6: Coupled cluster CC3 energy : -107.7166253833493670
|
||
Iter. 7: Coupled cluster CC3 energy : -107.7166253803202380
|
||
|
||
CC3 energy converged to within 0.10D-07 is -107.716625380320
|
||
Final 2-norm of the CC vector function: 6.72227725D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -107.4802994118
|
||
|
||
Total RSTAR energy: -107.7121762471
|
||
|
||
Total CC3 energy: -107.7166253803
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 1.092127
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8885023538 24.1773789206
|
||
2 0.9714275817 26.4338891573
|
||
3 1.0914118436 29.6988270083
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.828123026525446
|
||
@@ 1 2 -106.745197798637150
|
||
@@ 1 3 -106.625213536691632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4595 %
|
||
|
||
Double Excitation Contribution : 4.5405 %
|
||
|
||
||T1||/||T2|| : 4.5852
|
||
|
||
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 | | -0.246736 |
|
||
| 5 5 | 1 1 | 15 | | 0.921015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.064418 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.049157 |
|
||
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.064612 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.061382 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.061382 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.049135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.195407
|
||
|
||
Printed all double excitations greater than 0.042617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5052 %
|
||
|
||
Double Excitation Contribution : 5.4948 %
|
||
|
||
||T1||/||T2|| : 4.1472
|
||
|
||
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 | | 0.913990 |
|
||
| 5 5 | 1 1 | 15 | | 0.271918 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.051942 |
|
||
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.056811 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.051579 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.051579 |
|
||
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.051882 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.080054 |
|
||
| 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.047812 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.080054 |
|
||
| 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.047812 |
|
||
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.050578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.194428
|
||
|
||
Printed all double excitations greater than 0.046882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4240 %
|
||
|
||
Double Excitation Contribution : 5.5760 %
|
||
|
||
||T1||/||T2|| : 4.1151
|
||
|
||
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 | | 0.942120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.067476 |
|
||
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.067476 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.072714 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.072714 |
|
||
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.054072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.194344
|
||
|
||
Printed all double excitations greater than 0.047227
|
||
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= 1.091412
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.888502 24.177362
|
||
2 0.971427 26.433873
|
||
3 1.091411 29.698817
|
||
|
||
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 -106.625213886933849
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4595 %
|
||
|
||
Double Excitation Contribution : 4.5405 %
|
||
|
||
||T1||/||T2|| : 4.5852
|
||
|
||
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 | | -0.246734 |
|
||
| 5 5 | 1 1 | 15 | | 0.921016 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.064418 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.049157 |
|
||
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.064612 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.061383 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.061383 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.049135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.195407
|
||
|
||
Printed all double excitations greater than 0.042617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5052 %
|
||
|
||
Double Excitation Contribution : 5.4948 %
|
||
|
||
||T1||/||T2|| : 4.1472
|
||
|
||
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 | | 0.913991 |
|
||
| 5 5 | 1 1 | 15 | | 0.271915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.051943 |
|
||
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.056811 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.051579 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.051579 |
|
||
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.051882 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.080054 |
|
||
| 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.047812 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.080054 |
|
||
| 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.047812 |
|
||
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.050578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.194428
|
||
|
||
Printed all double excitations greater than 0.046882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4240 %
|
||
|
||
Double Excitation Contribution : 5.5760 %
|
||
|
||
||T1||/||T2|| : 4.1151
|
||
|
||
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 | | 0.942120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.067476 |
|
||
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.067476 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.072714 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.072714 |
|
||
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.054072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.194344
|
||
|
||
Printed all double excitations greater than 0.047227
|
||
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= 0.971427
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.888471 24.176514
|
||
2 0.971422 26.433749
|
||
|
||
Converged root to diff. 0.000005 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -106.745202955782432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4808 %
|
||
|
||
Double Excitation Contribution : 4.5192 %
|
||
|
||
||T1||/||T2|| : 4.5965
|
||
|
||
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 | | -0.246833 |
|
||
| 5 5 | 1 1 | 15 | | 0.921109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.064295 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.049046 |
|
||
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.064372 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.061098 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.061098 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.049029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.195429
|
||
|
||
Printed all double excitations greater than 0.042517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5393 %
|
||
|
||
Double Excitation Contribution : 5.4607 %
|
||
|
||
||T1||/||T2|| : 4.1609
|
||
|
||
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 | | 0.914175 |
|
||
| 5 5 | 1 1 | 15 | | 0.271964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.051804 |
|
||
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.056627 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.051260 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.051260 |
|
||
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.051736 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.079741 |
|
||
| 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.047755 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.079741 |
|
||
| 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.047755 |
|
||
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.050456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.194463
|
||
|
||
Printed all double excitations greater than 0.046736
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.888471
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.888451 24.175984
|
||
|
||
Converged root to diff. 0.000019 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -106.828174287609215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4949 %
|
||
|
||
Double Excitation Contribution : 4.5051 %
|
||
|
||
||T1||/||T2|| : 4.6040
|
||
|
||
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 | | -0.246784 |
|
||
| 5 5 | 1 1 | 15 | | 0.921211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.064215 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.048982 |
|
||
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.064218 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.060913 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.060913 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.048970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.195443
|
||
|
||
Printed all double excitations greater than 0.042450
|
||
|
||
--------------------------
|
||
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= 1.008994
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7896451119 21.4873365302
|
||
2 0.9560199735 26.0146268123
|
||
3 1.0090282749 27.4570560673
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.926980268393720
|
||
@@ 1 2 -106.760605406782744
|
||
@@ 1 3 -106.707597105408979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3224 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1453 % / 0.5323 %
|
||
|
||
||T1||/||T2|| : 12.1066
|
||
|
||
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 | | -0.478525 |
|
||
| 5 5 | 1 1 | 15 | | 0.845775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.017752 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.017672 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.019443 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.019443 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.017775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.199321
|
||
|
||
|
||
Printed all double excitations greater than 0.016464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2014 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3972 % / 1.4013 %
|
||
|
||
||T1||/||T2|| : 7.3892
|
||
|
||
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 | | 0.869517 |
|
||
| 5 5 | 1 1 | 15 | | 0.441644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.043885 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.030904 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.030904 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.039569 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.039569 |
|
||
| 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.027407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.198193
|
||
|
||
|
||
Printed all double excitations greater than 0.026822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3575 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4653 % / 1.1772 %
|
||
|
||
||T1||/||T2|| : 7.7383
|
||
|
||
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 | | 0.899886 |
|
||
| 2 2 | 1 1 | 11 | | -0.225973 |
|
||
| 3 3 | 1 1 | 13 | | -0.225973 |
|
||
| 5 5 | 1 1 | 15 | | 0.246724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.035357 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.035357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.198351
|
||
|
||
|
||
Printed all double excitations greater than 0.025632
|
||
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= 1.009028
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.789645 21.487337
|
||
2 0.956020 26.014629
|
||
3 1.009028 27.457058
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -106.707597051275627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3224 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1453 % / 0.5323 %
|
||
|
||
||T1||/||T2|| : 12.1067
|
||
|
||
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 | | -0.478526 |
|
||
| 5 5 | 1 1 | 15 | | 0.845775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.017752 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.017672 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.019443 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.019443 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.017775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.199321
|
||
|
||
|
||
Printed all double excitations greater than 0.016464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2014 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3972 % / 1.4013 %
|
||
|
||
||T1||/||T2|| : 7.3892
|
||
|
||
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 | | 0.869517 |
|
||
| 5 5 | 1 1 | 15 | | 0.441644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.043885 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.030904 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.030904 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.039569 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.039569 |
|
||
| 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.027407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.198193
|
||
|
||
|
||
Printed all double excitations greater than 0.026822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3575 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4653 % / 1.1772 %
|
||
|
||
||T1||/||T2|| : 7.7383
|
||
|
||
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 | | 0.899885 |
|
||
| 2 2 | 1 1 | 11 | | -0.225973 |
|
||
| 3 3 | 1 1 | 13 | | -0.225973 |
|
||
| 5 5 | 1 1 | 15 | | 0.246725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.035357 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.035357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.198351
|
||
|
||
|
||
Printed all double excitations greater than 0.025632
|
||
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= 0.956020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.789632 21.486991
|
||
2 0.956008 26.014300
|
||
|
||
Converged root to diff. 0.000012 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -106.760617419398287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3233 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1450 % / 0.5316 %
|
||
|
||
||T1||/||T2|| : 12.1155
|
||
|
||
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 | | -0.478525 |
|
||
| 5 5 | 1 1 | 15 | | 0.845789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.017729 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.017650 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.019417 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.019417 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.017756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.199322
|
||
|
||
|
||
Printed all double excitations greater than 0.016452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2062 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3961 % / 1.3977 %
|
||
|
||
||T1||/||T2|| : 7.3991
|
||
|
||
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 | | 0.869556 |
|
||
| 5 5 | 1 1 | 15 | | 0.441642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.043820 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.030839 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.030839 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.039508 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.039508 |
|
||
| 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.027376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.198198
|
||
|
||
|
||
Printed all double excitations greater than 0.026787
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.789632
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.789601 21.486125
|
||
|
||
Converged root to diff. 0.000032 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -106.927024808843058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3267 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1441 % / 0.5292 %
|
||
|
||
||T1||/||T2|| : 12.1460
|
||
|
||
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 | | -0.478480 |
|
||
| 5 5 | 1 1 | 15 | | 0.845850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.017646 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.017582 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.019330 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.019330 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.017701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.199326
|
||
|
||
|
||
Printed all double excitations greater than 0.016411
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.204140
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6708528435 18.2548344729
|
||
2 0.9050157701 24.6267318376
|
||
3 1.2019972018 32.7080076764
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.045772536816216
|
||
@@ 2 2 -106.811609610170407
|
||
@@ 2 3 -106.514628178558070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9580 %
|
||
|
||
Double Excitation Contribution : 5.0420 %
|
||
|
||
||T1||/||T2|| : 4.3398
|
||
|
||
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 | | 0.966108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.116401 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.052466 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.077933 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.046495 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.056916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.194893
|
||
|
||
Printed all double excitations greater than 0.044909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3956 %
|
||
|
||
Double Excitation Contribution : 4.6044 %
|
||
|
||
||T1||/||T2|| : 4.5517
|
||
|
||
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 | | 0.971956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.079721 |
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.047327 |
|
||
| 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.044503 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.048034 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.068243 |
|
||
| 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.043684 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.071670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.195341
|
||
|
||
Printed all double excitations greater than 0.042916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9423 %
|
||
|
||
Double Excitation Contribution : 5.0577 %
|
||
|
||
||T1||/||T2|| : 4.3326
|
||
|
||
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 | | 0.969918 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.051053 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.074582 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.083430 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.064128 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.064369 |
|
||
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.053058 |
|
||
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.064071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.194877
|
||
|
||
Printed all double excitations greater than 0.044979
|
||
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= 1.201997
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.670852 18.254823
|
||
2 0.905015 24.626700
|
||
3 1.201998 32.708032
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -106.514627287241083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9580 %
|
||
|
||
Double Excitation Contribution : 5.0420 %
|
||
|
||
||T1||/||T2|| : 4.3398
|
||
|
||
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 | | 0.966108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.116401 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.052466 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.077933 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.046495 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.056916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.194893
|
||
|
||
Printed all double excitations greater than 0.044909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3956 %
|
||
|
||
Double Excitation Contribution : 4.6044 %
|
||
|
||
||T1||/||T2|| : 4.5517
|
||
|
||
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 | | 0.971956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.079721 |
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.047327 |
|
||
| 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.044503 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.048034 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.068243 |
|
||
| 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.043683 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.071670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.195341
|
||
|
||
Printed all double excitations greater than 0.042916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9423 %
|
||
|
||
Double Excitation Contribution : 5.0577 %
|
||
|
||
||T1||/||T2|| : 4.3326
|
||
|
||
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 | | 0.969918 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.051053 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.074582 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.083430 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.064128 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.064369 |
|
||
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.053058 |
|
||
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.064071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.194877
|
||
|
||
Printed all double excitations greater than 0.044979
|
||
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= 0.905015
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.670861 18.255057
|
||
2 0.904955 24.625077
|
||
|
||
Converged root to diff. 0.000060 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -106.811670423830023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0161 %
|
||
|
||
Double Excitation Contribution : 4.9839 %
|
||
|
||
||T1||/||T2|| : 4.3663
|
||
|
||
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 | | 0.966429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.115371 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.052333 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.077131 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.046354 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.056551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.194952
|
||
|
||
Printed all double excitations greater than 0.044649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4499 %
|
||
|
||
Double Excitation Contribution : 4.5501 %
|
||
|
||
||T1||/||T2|| : 4.5801
|
||
|
||
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 | | 0.972247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.079155 |
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.046917 |
|
||
| 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.044362 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.047723 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.067687 |
|
||
| 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.043560 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.071025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.195397
|
||
|
||
Printed all double excitations greater than 0.042662
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.670861
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.670873 18.255380
|
||
|
||
Converged root to diff. -0.000012 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -107.045752478880587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0551 %
|
||
|
||
Double Excitation Contribution : 4.9449 %
|
||
|
||
||T1||/||T2|| : 4.3844
|
||
|
||
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 | | 0.966644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.114675 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.052230 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.076607 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.046253 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.056314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.194992
|
||
|
||
Printed all double excitations greater than 0.044474
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.186491
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5692436553 15.4899078139
|
||
2 0.8775664132 23.8797968397
|
||
3 1.1848379922 32.2410818321
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.147381725002504
|
||
@@ 2 2 -106.839058967106894
|
||
@@ 2 3 -106.531787388127313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4899 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0587 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1638 % / 0.7775 %
|
||
|
||
||T1||/||T2|| : 10.2583
|
||
|
||
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 | | 0.979762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.020463 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.020791 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.021031 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.037780 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.023359 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.199056
|
||
|
||
|
||
Printed all double excitations greater than 0.019404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7563 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2482 % / 0.9955 %
|
||
|
||
||T1||/||T2|| : 8.9108
|
||
|
||
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 | | 0.985731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.027107 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.035710 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.035545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.198752
|
||
|
||
|
||
Printed all double excitations greater than 0.022305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.2411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7222 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1891 % / 1.0887 %
|
||
|
||
||T1||/||T2|| : 8.7898
|
||
|
||
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 | | 0.985409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.026281 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.040396 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.031035 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.028265 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.035463 |
|
||
| 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.028455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.198718
|
||
|
||
|
||
Printed all double excitations greater than 0.022608
|
||
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= 1.184838
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.569242 15.489873
|
||
2 0.877564 23.879743
|
||
3 1.184837 32.241058
|
||
|
||
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 -106.531788275258407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4899 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0587 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1638 % / 0.7775 %
|
||
|
||
||T1||/||T2|| : 10.2583
|
||
|
||
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 | | 0.979762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.020463 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.020791 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.021031 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.037780 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.023359 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.199056
|
||
|
||
|
||
Printed all double excitations greater than 0.019404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7563 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2482 % / 0.9955 %
|
||
|
||
||T1||/||T2|| : 8.9108
|
||
|
||
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 | | 0.985731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.027107 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.035710 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.035545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.198752
|
||
|
||
|
||
Printed all double excitations greater than 0.022305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.2411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7222 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1891 % / 1.0887 %
|
||
|
||
||T1||/||T2|| : 8.7898
|
||
|
||
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 | | 0.985409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.026281 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.040396 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.031035 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.028265 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.035463 |
|
||
| 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.028455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.198718
|
||
|
||
|
||
Printed all double excitations greater than 0.022608
|
||
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= 0.877564
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.569225 15.489399
|
||
2 0.877513 23.878337
|
||
|
||
Converged root to diff. 0.000052 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -106.839112599523915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0679 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1623 % / 0.7699 %
|
||
|
||
||T1||/||T2|| : 10.3092
|
||
|
||
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 | | 0.979835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.020285 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.020739 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.020827 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.037446 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.023294 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.199066
|
||
|
||
|
||
Printed all double excitations greater than 0.019309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7708 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2450 % / 0.9843 %
|
||
|
||
||T1||/||T2|| : 8.9640
|
||
|
||
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 | | 0.985817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.026969 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.035437 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.035246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198767
|
||
|
||
|
||
Printed all double excitations greater than 0.022174
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.569225
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.569220 15.489269
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -107.147405186230131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4893 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0756 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1610 % / 0.7634 %
|
||
|
||
||T1||/||T2|| : 10.3530
|
||
|
||
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 | | 0.979901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.020139 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.020697 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.020659 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.037155 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.023231 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.199074
|
||
|
||
|
||
Printed all double excitations greater than 0.019229
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.204140
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6708528435 18.2548344729
|
||
2 0.9050157701 24.6267318376
|
||
3 1.2019972018 32.7080076764
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.045772536816216
|
||
@@ 3 2 -106.811609610170393
|
||
@@ 3 3 -106.514628178558070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9580 %
|
||
|
||
Double Excitation Contribution : 5.0420 %
|
||
|
||
||T1||/||T2|| : 4.3398
|
||
|
||
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 | | 0.966108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.077933 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.046495 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.116401 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.052466 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.056916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.194893
|
||
|
||
Printed all double excitations greater than 0.044909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3956 %
|
||
|
||
Double Excitation Contribution : 4.6044 %
|
||
|
||
||T1||/||T2|| : 4.5517
|
||
|
||
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 | | 0.971956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.079721 |
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.047327 |
|
||
| 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.043684 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.048034 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.071670 |
|
||
| 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.044503 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.068243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.195341
|
||
|
||
Printed all double excitations greater than 0.042916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9423 %
|
||
|
||
Double Excitation Contribution : 5.0577 %
|
||
|
||
||T1||/||T2|| : 4.3326
|
||
|
||
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 | | 0.969918 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.083430 |
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.051053 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.064128 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.074582 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.064369 |
|
||
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.064071 |
|
||
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.053058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.194877
|
||
|
||
Printed all double excitations greater than 0.044979
|
||
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= 1.201997
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.670852 18.254823
|
||
2 0.905015 24.626700
|
||
3 1.201998 32.708032
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -106.514627287241083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9580 %
|
||
|
||
Double Excitation Contribution : 5.0420 %
|
||
|
||
||T1||/||T2|| : 4.3398
|
||
|
||
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 | | 0.966108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.077933 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.046495 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.116401 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.052466 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.056916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.194893
|
||
|
||
Printed all double excitations greater than 0.044909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3956 %
|
||
|
||
Double Excitation Contribution : 4.6044 %
|
||
|
||
||T1||/||T2|| : 4.5517
|
||
|
||
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 | | 0.971956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.079721 |
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.047327 |
|
||
| 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.043683 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.048034 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.071670 |
|
||
| 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.044503 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.068243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.195341
|
||
|
||
Printed all double excitations greater than 0.042916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9423 %
|
||
|
||
Double Excitation Contribution : 5.0577 %
|
||
|
||
||T1||/||T2|| : 4.3326
|
||
|
||
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 | | 0.969918 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.083430 |
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.051053 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.064128 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.074582 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.064369 |
|
||
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.064071 |
|
||
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.053058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.194877
|
||
|
||
Printed all double excitations greater than 0.044979
|
||
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= 0.905015
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.670861 18.255057
|
||
2 0.904955 24.625077
|
||
|
||
Converged root to diff. 0.000060 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -106.811670423830009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0161 %
|
||
|
||
Double Excitation Contribution : 4.9839 %
|
||
|
||
||T1||/||T2|| : 4.3663
|
||
|
||
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 | | 0.966429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.077131 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.046354 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.115371 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.052333 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.056551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.194952
|
||
|
||
Printed all double excitations greater than 0.044649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4499 %
|
||
|
||
Double Excitation Contribution : 4.5501 %
|
||
|
||
||T1||/||T2|| : 4.5801
|
||
|
||
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 | | 0.972247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.079155 |
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.046917 |
|
||
| 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.043560 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.047723 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.071025 |
|
||
| 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.044362 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.067687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.195397
|
||
|
||
Printed all double excitations greater than 0.042662
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.670861
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.670873 18.255380
|
||
|
||
Converged root to diff. -0.000012 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -107.045752478880587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0551 %
|
||
|
||
Double Excitation Contribution : 4.9449 %
|
||
|
||
||T1||/||T2|| : 4.3844
|
||
|
||
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 | | 0.966644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.076607 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.046253 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.114675 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.052230 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.056314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.194992
|
||
|
||
Printed all double excitations greater than 0.044474
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.186491
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5692436553 15.4899078139
|
||
2 0.8775664132 23.8797968397
|
||
3 1.1848379922 32.2410818321
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.147381725002504
|
||
@@ 3 2 -106.839058967106880
|
||
@@ 3 3 -106.531787388127327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4899 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0587 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1638 % / 0.7775 %
|
||
|
||
||T1||/||T2|| : 10.2583
|
||
|
||
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 | | 0.979762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.037780 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.023359 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.020463 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.020791 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027054 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.021031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.199056
|
||
|
||
|
||
Printed all double excitations greater than 0.019404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7563 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2482 % / 0.9955 %
|
||
|
||
||T1||/||T2|| : 8.9108
|
||
|
||
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 | | 0.985731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.027107 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.035545 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.035710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.198752
|
||
|
||
|
||
Printed all double excitations greater than 0.022305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.2411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7222 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1891 % / 1.0887 %
|
||
|
||
||T1||/||T2|| : 8.7898
|
||
|
||
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 | | 0.985409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.031035 |
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.026281 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.028265 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.040396 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.035463 |
|
||
| 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.028455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.198718
|
||
|
||
|
||
Printed all double excitations greater than 0.022608
|
||
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= 1.184838
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.569242 15.489873
|
||
2 0.877564 23.879743
|
||
3 1.184837 32.241058
|
||
|
||
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 -106.531788275258407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4899 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0587 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1638 % / 0.7775 %
|
||
|
||
||T1||/||T2|| : 10.2583
|
||
|
||
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 | | 0.979762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.037780 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.023359 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.020463 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.020791 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027054 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.021031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.199056
|
||
|
||
|
||
Printed all double excitations greater than 0.019404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7563 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2482 % / 0.9955 %
|
||
|
||
||T1||/||T2|| : 8.9108
|
||
|
||
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 | | 0.985731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.027107 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.035545 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.035710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.198752
|
||
|
||
|
||
Printed all double excitations greater than 0.022305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.2411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7222 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1891 % / 1.0887 %
|
||
|
||
||T1||/||T2|| : 8.7898
|
||
|
||
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 | | 0.985409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.031035 |
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.026281 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.028265 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.040396 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.035463 |
|
||
| 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.028455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.198718
|
||
|
||
|
||
Printed all double excitations greater than 0.022608
|
||
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= 0.877564
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.569225 15.489399
|
||
2 0.877513 23.878337
|
||
|
||
Converged root to diff. 0.000052 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -106.839112599523901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0679 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1623 % / 0.7699 %
|
||
|
||
||T1||/||T2|| : 10.3092
|
||
|
||
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 | | 0.979835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.037446 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.023294 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.020285 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.020739 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026875 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.020827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.199066
|
||
|
||
|
||
Printed all double excitations greater than 0.019309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7708 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2450 % / 0.9843 %
|
||
|
||
||T1||/||T2|| : 8.9640
|
||
|
||
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 | | 0.985817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.026969 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.035246 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.035437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198767
|
||
|
||
|
||
Printed all double excitations greater than 0.022174
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.569225
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.569220 15.489269
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -107.147405186230131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4893 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0756 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1610 % / 0.7634 %
|
||
|
||
||T1||/||T2|| : 10.3530
|
||
|
||
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 | | 0.979901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.037155 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.023231 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.020139 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.020697 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026725 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.020659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.199074
|
||
|
||
|
||
Printed all double excitations greater than 0.019229
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.235923
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1324066206 30.8143516343
|
||
2 1.1362496964 30.9189270462
|
||
3 1.1644528914 31.6863750228
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -106.584218759747500
|
||
@@ 4 2 -106.580375683955154
|
||
@@ 4 3 -106.552172488902798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2197 %
|
||
|
||
Double Excitation Contribution : 3.7803 %
|
||
|
||
||T1||/||T2|| : 5.0451
|
||
|
||
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 | | 0.693603 |
|
||
| 3 2 | 1 1 | 3 | | 0.693603 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.042515 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.040660 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.042515 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.040660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.196183
|
||
|
||
Printed all double excitations greater than 0.038886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.9189 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0620 %
|
||
|
||
Double Excitation Contribution : 3.9380 %
|
||
|
||
||T1||/||T2|| : 4.9390
|
||
|
||
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 | | -0.693044 |
|
||
| 3 2 | 1 1 | 3 | | 0.693044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.043262 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.043262 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.043272 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.043272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.196022
|
||
|
||
Printed all double excitations greater than 0.039689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4455 %
|
||
|
||
Double Excitation Contribution : 99.5545 %
|
||
|
||
||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 | | -0.052926 |
|
||
| 8 5 | 1 1 | 7 | | 0.038180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.675398 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.683801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.013349
|
||
|
||
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
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.164453
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.132448 30.815476
|
||
2 1.136292 30.920075
|
||
3 1.165841 31.724158
|
||
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= 1.165841
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.132447 30.815462
|
||
2 1.136291 30.920061
|
||
3 1.165815 31.723438
|
||
|
||
Converged root to diff. 0.000026 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -106.550810452862081
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2312 %
|
||
|
||
Double Excitation Contribution : 3.7688 %
|
||
|
||
||T1||/||T2|| : 5.0531
|
||
|
||
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 | | 0.693645 |
|
||
| 3 2 | 1 1 | 3 | | 0.693645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.042462 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.040605 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.042462 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.040605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.196195
|
||
|
||
Printed all double excitations greater than 0.038827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.9201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0745 %
|
||
|
||
Double Excitation Contribution : 3.9255 %
|
||
|
||
||T1||/||T2|| : 4.9472
|
||
|
||
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 | | -0.693089 |
|
||
| 3 2 | 1 1 | 3 | | 0.693089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.043075 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.043075 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.043132 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.043132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
Printed all single excitations greater than 0.196035
|
||
|
||
Printed all double excitations greater than 0.039625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4465 %
|
||
|
||
Double Excitation Contribution : 99.5535 %
|
||
|
||
||T1||/||T2|| : 0.0670
|
||
|
||
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 | | -0.053084 |
|
||
| 8 5 | 1 1 | 7 | | 0.038254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.675634 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.683387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
Printed all single excitations greater than 0.013364
|
||
|
||
Printed all double excitations greater than 0.199553
|
||
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= 1.136291
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.132465 30.815936
|
||
2 1.136309 30.920537
|
||
|
||
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 -106.580316534439490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2348 %
|
||
|
||
Double Excitation Contribution : 3.7652 %
|
||
|
||
||T1||/||T2|| : 5.0556
|
||
|
||
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 | | 0.693658 |
|
||
| 3 2 | 1 1 | 3 | | 0.693658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.042443 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.040588 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.042443 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.040588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.196199
|
||
|
||
Printed all double excitations greater than 0.038808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.9205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0786 %
|
||
|
||
Double Excitation Contribution : 3.9214 %
|
||
|
||
||T1||/||T2|| : 4.9498
|
||
|
||
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 | | -0.693104 |
|
||
| 3 2 | 1 1 | 3 | | 0.693104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.043024 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.043024 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.043084 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.043084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
Printed all single excitations greater than 0.196039
|
||
|
||
Printed all double excitations greater than 0.039605
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.132465
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.132466 30.815974
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -106.584159129223508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2348 %
|
||
|
||
Double Excitation Contribution : 3.7652 %
|
||
|
||
||T1||/||T2|| : 5.0556
|
||
|
||
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 | | 0.693658 |
|
||
| 3 2 | 1 1 | 3 | | 0.693658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.042443 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.040588 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.042443 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.040588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.196199
|
||
|
||
Printed all double excitations greater than 0.038808
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.208333
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1112977297 30.2399494953
|
||
2 1.1361076359 30.9150613849
|
||
3 1.1377441917 30.9595943337
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -106.605327650592486
|
||
@@ 4 2 -106.580517744399216
|
||
@@ 4 3 -106.578881188592788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.2399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9603 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1714 % / 0.8683 %
|
||
|
||
||T1||/||T2|| : 9.7562
|
||
|
||
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 | | 0.703351 |
|
||
| 3 2 | 1 1 | 3 | | 0.703351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004310 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004547 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004310 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005065 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004547 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005065 |
|
||
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.005686 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008697 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005850 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.011336 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.007545 |
|
||
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004846 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.007007 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.012025 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.008034 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.019074 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.008049 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005850 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.011336 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004846 |
|
||
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.005686 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.007545 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008697 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004253 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007279 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004253 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008719 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007279 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.007072 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.011844 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.016659 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.007007 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.012025 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.019074 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.008034 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.008049 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.007072 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.011844 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.016659 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004116 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007208 |
|
||
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004291 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.017091 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004765 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005414 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.012372 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.015249 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004499 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.015371 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005419 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.012338 |
|
||
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004471 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.011054 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.017999 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.006084 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.005357 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.008442 |
|
||
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005419 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.006084 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004116 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.007208 |
|
||
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.004291 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.012372 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.015249 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.017091 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.012338 |
|
||
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004471 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004499 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.011054 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.017999 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.005357 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.008442 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004765 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.015371 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005414 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.006141 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | 0.005991 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005385 |
|
||
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004344 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020088 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.009145 |
|
||
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.006141 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.005991 |
|
||
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004478 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004609 |
|
||
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004225 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005385 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004344 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020088 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.009145 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004609 |
|
||
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004225 |
|
||
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004478 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006460 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006460 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008410 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.006921 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.005227 |
|
||
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.005793 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.010377 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.007776 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.007130 |
|
||
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | 0.004189 |
|
||
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | -0.004700 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.006986 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.007130 |
|
||
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.004700 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.008410 |
|
||
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.005793 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.006921 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005227 |
|
||
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.004189 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.006986 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.010377 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.007776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.198958
|
||
|
||
|
||
Printed all double excitations greater than 0.004079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.9151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.4559 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8401 % / 89.7040 %
|
||
|
||
||T1||/||T2|| : 0.3232
|
||
|
||
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 | | 0.217437 |
|
||
| 3 2 | 1 1 | 3 | | -0.217437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.635345 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.652048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
|
||
Printed all single excitations greater than 0.061501
|
||
|
||
|
||
Printed all double excitations greater than 0.190309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.9596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0498 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1903 % / 1.7599 %
|
||
|
||
||T1||/||T2|| : 7.0906
|
||
|
||
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 | | -0.700177 |
|
||
| 3 2 | 1 1 | 3 | | 0.700177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.064678 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.055556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.198040
|
||
|
||
|
||
Printed all double excitations greater than 0.027930
|
||
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= 1.137744
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.111330 30.240841
|
||
2 1.137347 30.948782
|
||
3 1.137923 30.964471
|
||
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= 1.137923
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.111331 30.240842
|
||
2 1.137345 30.948718
|
||
3 1.137922 30.964443
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -106.578702988331642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.2408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9631 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1708 % / 0.8661 %
|
||
|
||
||T1||/||T2|| : 9.7693
|
||
|
||
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 | | 0.703361 |
|
||
| 3 2 | 1 1 | 3 | | 0.703361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004307 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004548 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004307 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005073 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004548 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005073 |
|
||
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.005678 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008692 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005847 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.011329 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.007532 |
|
||
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004845 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006997 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.012012 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.008032 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.019016 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.008037 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005847 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.011329 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004845 |
|
||
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.005678 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.007532 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008692 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004250 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007272 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004250 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008710 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007272 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.007055 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.011816 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.016632 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006997 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.012012 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.019016 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.008032 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.008037 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.007055 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.011816 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.016632 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004113 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007203 |
|
||
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004291 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.017066 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004764 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005411 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.012347 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.015225 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004500 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.015349 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005404 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.012322 |
|
||
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004469 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.011031 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.017971 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.006081 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.005349 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.008436 |
|
||
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005404 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.006081 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004113 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.007203 |
|
||
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.004291 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.012347 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.015225 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.017066 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.012322 |
|
||
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004469 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004500 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.011031 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.017971 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.005349 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.008436 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004764 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.015349 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005411 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.006136 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | 0.005990 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005379 |
|
||
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004342 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020049 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.009137 |
|
||
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.006136 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.005990 |
|
||
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004476 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004601 |
|
||
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004225 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005379 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004342 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020049 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.009137 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004601 |
|
||
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004225 |
|
||
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004476 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006469 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006469 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008401 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.006912 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.005228 |
|
||
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.005787 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.010366 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.007776 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.007119 |
|
||
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | 0.004184 |
|
||
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | -0.004698 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.006978 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.007119 |
|
||
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.004698 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.008401 |
|
||
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.005787 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.006912 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005228 |
|
||
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.004184 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.006978 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.010366 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.007776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.198960
|
||
|
||
|
||
Printed all double excitations greater than 0.004073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.9487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.3581 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4506 % / 38.1913 %
|
||
|
||
||T1||/||T2|| : 1.2601
|
||
|
||
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 | | 0.553887 |
|
||
| 3 2 | 1 1 | 3 | | -0.553887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.408349 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.424783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.156663
|
||
|
||
|
||
Printed all double excitations greater than 0.124325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.9644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.9195 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2704 % / 11.8101 %
|
||
|
||
||T1||/||T2|| : 2.6977
|
||
|
||
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 | | -0.663020 |
|
||
| 3 2 | 1 1 | 3 | | 0.663020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.227759 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.222498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.187531
|
||
|
||
|
||
Printed all double excitations greater than 0.069514
|
||
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= 1.137345
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.111330 30.240838
|
||
2 1.137349 30.948830
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -106.579276757772405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.2408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9631 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1708 % / 0.8661 %
|
||
|
||
||T1||/||T2|| : 9.7693
|
||
|
||
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 | | 0.703361 |
|
||
| 3 2 | 1 1 | 3 | | 0.703361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004307 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004548 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004307 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005073 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004548 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005073 |
|
||
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.005678 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008692 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005847 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.011329 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.007532 |
|
||
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004845 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006997 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.012012 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.008032 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.019016 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.008037 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005847 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.011329 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004845 |
|
||
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.005678 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.007532 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008692 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004250 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007272 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004250 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008710 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007272 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.007055 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.011816 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.016632 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006997 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.012012 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.019016 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.008032 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.008037 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.007055 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.011816 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.016632 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004113 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007203 |
|
||
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004291 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.017066 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004764 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005411 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.012347 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.015225 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004500 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.015349 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005404 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.012322 |
|
||
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004469 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.011031 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.017971 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.006081 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.005349 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.008436 |
|
||
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005404 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.006081 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004113 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.007203 |
|
||
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.004291 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.012347 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.015225 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.017066 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.012322 |
|
||
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004469 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004500 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.011031 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.017971 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.005349 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.008436 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004764 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.015349 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005411 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.006136 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | 0.005990 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005379 |
|
||
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004342 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020049 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.009137 |
|
||
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.006136 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.005990 |
|
||
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004476 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004601 |
|
||
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004225 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005379 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004342 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020049 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.009137 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004601 |
|
||
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004225 |
|
||
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004476 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006469 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006469 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008401 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.006912 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.005228 |
|
||
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.005787 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.010366 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.007776 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.007119 |
|
||
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | 0.004184 |
|
||
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | -0.004698 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.006978 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.007119 |
|
||
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.004698 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.008401 |
|
||
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.005787 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.006912 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005228 |
|
||
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.004184 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.006978 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.010366 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.007776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.198960
|
||
|
||
|
||
Printed all double excitations greater than 0.004073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.9488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.3581 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4506 % / 38.1913 %
|
||
|
||
||T1||/||T2|| : 1.2601
|
||
|
||
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 | | 0.553887 |
|
||
| 3 2 | 1 1 | 3 | | -0.553887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.408349 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.424783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.156663
|
||
|
||
|
||
Printed all double excitations greater than 0.124325
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.111330
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.111343 30.241175
|
||
|
||
Converged root to diff. -0.000012 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -106.605282621230742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.2412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9646 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1706 % / 0.8648 %
|
||
|
||
||T1||/||T2|| : 9.7764
|
||
|
||
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 | | 0.703366 |
|
||
| 3 2 | 1 1 | 3 | | 0.703366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004309 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004547 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004309 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005068 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004547 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005068 |
|
||
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.005673 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008694 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005848 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.011330 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.007525 |
|
||
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004846 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006995 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.012010 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.008031 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.018972 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.008026 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005848 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.011330 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004846 |
|
||
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.005673 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.007525 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008694 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004252 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007274 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004252 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008714 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007274 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.007044 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.011801 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.016616 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006995 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.012010 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.018972 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.008031 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.008026 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.007044 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.011801 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.016616 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004114 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007203 |
|
||
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004292 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.017058 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004762 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005410 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.012333 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.015212 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004501 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.015343 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005406 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.012317 |
|
||
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004468 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.011018 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.017955 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.006081 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.005351 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.008437 |
|
||
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005406 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.006081 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004114 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.007203 |
|
||
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.004292 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.012333 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.015212 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.017058 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.012317 |
|
||
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004468 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004501 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.011018 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.017955 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.005351 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.008437 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004762 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.015343 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005410 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.006130 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | 0.005989 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005380 |
|
||
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004342 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020016 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.009130 |
|
||
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.006130 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.005989 |
|
||
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004476 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004596 |
|
||
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004224 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005380 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004342 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020016 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.009130 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004596 |
|
||
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004224 |
|
||
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004476 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006462 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006462 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008393 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.006913 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.005227 |
|
||
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.005779 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.010365 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.007774 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.007109 |
|
||
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | 0.004183 |
|
||
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | -0.004695 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.006977 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.007109 |
|
||
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.004695 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.008393 |
|
||
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.005779 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.006913 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005227 |
|
||
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.004183 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.006977 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.010365 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.007774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.198962
|
||
|
||
|
||
Printed all double excitations greater than 0.004070
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.956360
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8578025264 23.3419941215
|
||
2 0.8631031378 23.4862310947
|
||
3 0.9561495661 26.0181532047
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -106.858822853945824
|
||
@@ 5 2 -106.853522242550468
|
||
@@ 5 3 -106.760475814245012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0306 %
|
||
|
||
Double Excitation Contribution : 3.9694 %
|
||
|
||
||T1||/||T2|| : 4.9186
|
||
|
||
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 | | 0.684954 |
|
||
| 7 3 | 1 1 | 16 | | -0.684954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079069 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.195990
|
||
|
||
Printed all double excitations greater than 0.039846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2721 %
|
||
|
||
Double Excitation Contribution : 4.7279 %
|
||
|
||
||T1||/||T2|| : 4.4890
|
||
|
||
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 | | -0.347239 |
|
||
| 5 1 | 1 2 | 7 | | 0.885233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.081100 |
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.047012 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.093698 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.044885 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.044885 |
|
||
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.050035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.195215
|
||
|
||
Printed all double excitations greater than 0.043487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0654 %
|
||
|
||
Double Excitation Contribution : 4.9346 %
|
||
|
||
||T1||/||T2|| : 4.3892
|
||
|
||
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 | | 0.714915 |
|
||
| 1 5 | 2 1 | 20 | | -0.312436 |
|
||
| 6 2 | 1 1 | 13 | | -0.402393 |
|
||
| 7 3 | 1 1 | 16 | | -0.402393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.078109 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.078109 |
|
||
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.069733 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.047106 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.047106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.195003
|
||
|
||
Printed all double excitations greater than 0.044428
|
||
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= 0.956150
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.857803 23.341997
|
||
2 0.863103 23.486229
|
||
3 0.956150 26.018153
|
||
|
||
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 -106.760475839389983
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0306 %
|
||
|
||
Double Excitation Contribution : 3.9694 %
|
||
|
||
||T1||/||T2|| : 4.9186
|
||
|
||
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 | | 0.684954 |
|
||
| 7 3 | 1 1 | 16 | | -0.684954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079069 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.195990
|
||
|
||
Printed all double excitations greater than 0.039846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2721 %
|
||
|
||
Double Excitation Contribution : 4.7279 %
|
||
|
||
||T1||/||T2|| : 4.4890
|
||
|
||
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 | | -0.347238 |
|
||
| 5 1 | 1 2 | 7 | | 0.885233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.081100 |
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.047012 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.093698 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.044885 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.044885 |
|
||
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.050035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.195215
|
||
|
||
Printed all double excitations greater than 0.043487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0654 %
|
||
|
||
Double Excitation Contribution : 4.9346 %
|
||
|
||
||T1||/||T2|| : 4.3892
|
||
|
||
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 | | 0.714915 |
|
||
| 1 5 | 2 1 | 20 | | -0.312436 |
|
||
| 6 2 | 1 1 | 13 | | -0.402393 |
|
||
| 7 3 | 1 1 | 16 | | -0.402393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.078109 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.078109 |
|
||
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.069733 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.047106 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.047106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.195003
|
||
|
||
Printed all double excitations greater than 0.044428
|
||
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= 0.863103
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.857871 23.343856
|
||
2 0.863104 23.486258
|
||
|
||
Converged root to diff. -0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -106.853521247495607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0485 %
|
||
|
||
Double Excitation Contribution : 3.9515 %
|
||
|
||
||T1||/||T2|| : 4.9302
|
||
|
||
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 | | 0.685018 |
|
||
| 7 3 | 1 1 | 16 | | -0.685018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.078732 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.078732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.196009
|
||
|
||
Printed all double excitations greater than 0.039757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2878 %
|
||
|
||
Double Excitation Contribution : 4.7122 %
|
||
|
||
||T1||/||T2|| : 4.4968
|
||
|
||
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 | | -0.347172 |
|
||
| 5 1 | 1 2 | 7 | | 0.885351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.080954 |
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.046936 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.093483 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.044758 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.044758 |
|
||
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.049993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.195231
|
||
|
||
Printed all double excitations greater than 0.043415
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.857871
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.857874 23.343931
|
||
|
||
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 -106.858751680600363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0485 %
|
||
|
||
Double Excitation Contribution : 3.9515 %
|
||
|
||
||T1||/||T2|| : 4.9302
|
||
|
||
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 | | 0.685018 |
|
||
| 7 3 | 1 1 | 16 | | -0.685018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.078732 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.078732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.196009
|
||
|
||
Printed all double excitations greater than 0.039757
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.822091
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7743986629 21.0724595478
|
||
2 0.8024077404 21.8346253184
|
||
3 0.8222363414 22.3741889983
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -106.942226717423566
|
||
@@ 5 2 -106.914217639872177
|
||
@@ 5 3 -106.894389038881172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4403 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1394 % / 0.4204 %
|
||
|
||
||T1||/||T2|| : 13.3288
|
||
|
||
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 | | -0.272633 |
|
||
| 5 1 | 1 2 | 7 | | 0.443464 |
|
||
| 6 2 | 1 1 | 13 | | 0.572214 |
|
||
| 7 3 | 1 1 | 16 | | 0.572214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.006051 |
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.010144 |
|
||
| 5 1 1 1 | 2 2 2 2 | 8 7 | (-) 146 | 0.003930 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.011172 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.011172 |
|
||
| 7 1 3 1 | 2 2 1 2 | 17 7 | (-) 155 | -0.006399 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.008537 |
|
||
| 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | 0.007626 |
|
||
| 1 1 5 1 | 4 1 1 2 | 22 6 | (+) 137 | -0.003831 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.003199 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (-) 241 | -0.004007 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.004903 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004435 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004336 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.006460 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004256 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.005668 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.006489 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.009154 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003463 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003681 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012097 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.009745 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003053 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.012956 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003114 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.003199 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (-) 301 | -0.004007 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004336 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.006489 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.009154 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003463 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003681 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009083 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.009745 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.006220 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.012097 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.004903 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004435 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.006460 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004256 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.005668 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.004383 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004100 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003053 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.007099 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.007099 |
|
||
| 5 5 1 5 | 1 3 2 1 | 7 17 | (-) 375 | 0.004644 |
|
||
| 5 5 1 5 | 2 3 2 1 | 8 17 | (-) 376 | -0.004018 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004081 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003667 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004081 |
|
||
| 5 5 1 5 | 4 4 1 1 | 4 18 | (-) 395 | -0.007797 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.012956 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003114 |
|
||
| 7 5 3 5 | 3 3 1 1 | 18 17 | (-) 386 | 0.003782 |
|
||
| 1 5 5 5 | 4 2 1 1 | 22 16 | (-) 367 | -0.005822 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003667 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004047 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003621 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003516 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.003928 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003445 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005398 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005398 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | 0.003097 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009829 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009829 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005997 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.006042 |
|
||
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003445 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003709 |
|
||
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.008285 |
|
||
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.007581 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003485 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003849 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004682 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.007608 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004565 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.010272 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.007608 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003291 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.006086 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.004715 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004047 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003621 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.003516 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003928 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009829 |
|
||
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003445 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003445 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005398 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | 0.003097 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009829 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005997 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.006042 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003709 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005398 |
|
||
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.008285 |
|
||
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.007581 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003485 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.007608 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.010272 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004565 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003849 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004682 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.007608 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.006086 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003291 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.004715 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004336 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004336 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009083 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004100 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.006220 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
|
||
Printed all single excitations greater than 0.199439
|
||
|
||
|
||
Printed all double excitations greater than 0.002993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1650 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1610 % / 0.6740 %
|
||
|
||
||T1||/||T2|| : 10.8974
|
||
|
||
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 | | -0.432532 |
|
||
| 5 1 | 1 2 | 7 | | 0.694321 |
|
||
| 6 2 | 1 1 | 13 | | -0.377574 |
|
||
| 7 3 | 1 1 | 16 | | -0.377574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.022427 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.022427 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.019094 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.019094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.199163
|
||
|
||
|
||
Printed all double excitations greater than 0.018276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3337 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1372 % / 0.5291 %
|
||
|
||
||T1||/||T2|| : 12.2095
|
||
|
||
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 | | 0.689865 |
|
||
| 7 3 | 1 1 | 16 | | -0.689865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004761 |
|
||
| 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | 0.004349 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.009386 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.012790 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.004818 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.005913 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.005217 |
|
||
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.003640 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.004054 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004435 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004481 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.007163 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.009467 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.014834 |
|
||
| 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | -0.003348 |
|
||
| 7 2 3 2 | 2 1 1 1 | 17 11 | (-) 247 | 0.003749 |
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003325 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003652 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.004808 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.014828 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.013694 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003556 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.007039 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.005662 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006524 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.005331 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004761 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | -0.004349 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.005217 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | 0.003640 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.009467 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.014834 |
|
||
| 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | 0.003348 |
|
||
| 5 3 1 3 | 2 2 2 1 | 8 14 | (-) 307 | -0.003749 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | -0.003652 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.004808 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.009346 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.013694 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.009386 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.014828 |
|
||
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003550 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.012790 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.004818 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | -0.005913 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.004054 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004435 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.004481 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.007163 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.004350 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.007039 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.003651 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.005662 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003325 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003556 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003550 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.004433 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.004433 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004626 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.004626 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.006524 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.005331 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.005025 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004416 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.005050 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004191 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003733 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007592 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.004647 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011891 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.007802 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.007141 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.006971 |
|
||
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003795 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003458 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004070 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003922 |
|
||
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.004752 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003304 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003356 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | -0.005197 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004399 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006324 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.008909 |
|
||
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003528 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.003789 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004173 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.009302 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.008787 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003946 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.005589 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003359 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.003671 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005272 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.005025 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004416 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.005050 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.004191 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.007802 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | -0.003733 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.007592 |
|
||
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | -0.004647 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011891 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.007141 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.006971 |
|
||
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003795 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003458 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.004070 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003922 |
|
||
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | 0.004752 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.003789 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003304 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | -0.003356 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | 0.005197 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.008909 |
|
||
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | 0.003528 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.003671 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.009302 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.008787 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003946 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.005589 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.004173 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | -0.004399 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.006324 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | 0.003359 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.005272 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004733 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.007156 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.005199 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.006491 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004733 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.007156 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.005199 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009346 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003651 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.006491 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.199333
|
||
|
||
|
||
Printed all double excitations greater than 0.003265
|
||
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= 0.822236
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.774399 21.072462
|
||
2 0.802408 21.834628
|
||
3 0.822236 22.374191
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -106.894388981236091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4403 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1394 % / 0.4204 %
|
||
|
||
||T1||/||T2|| : 13.3288
|
||
|
||
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 | | -0.272632 |
|
||
| 5 1 | 1 2 | 7 | | 0.443463 |
|
||
| 6 2 | 1 1 | 13 | | 0.572215 |
|
||
| 7 3 | 1 1 | 16 | | 0.572215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.006051 |
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.010144 |
|
||
| 5 1 1 1 | 2 2 2 2 | 8 7 | (-) 146 | 0.003930 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.011172 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.011172 |
|
||
| 7 1 3 1 | 2 2 1 2 | 17 7 | (-) 155 | -0.006399 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.008537 |
|
||
| 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | 0.007626 |
|
||
| 1 1 5 1 | 4 1 1 2 | 22 6 | (+) 137 | -0.003831 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.003199 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (-) 241 | -0.004007 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.004903 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004435 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004336 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.006460 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004256 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.005668 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.006489 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.009154 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003463 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003681 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012097 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.009745 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003053 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.012956 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003114 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.003199 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (-) 301 | -0.004007 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004336 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.006489 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.009154 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003463 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003681 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009083 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.009745 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.006220 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.012097 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.004903 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004435 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.006460 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004256 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.005668 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.004383 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004100 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003053 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.007099 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.007099 |
|
||
| 5 5 1 5 | 1 3 2 1 | 7 17 | (-) 375 | 0.004644 |
|
||
| 5 5 1 5 | 2 3 2 1 | 8 17 | (-) 376 | -0.004018 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004081 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003667 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004081 |
|
||
| 5 5 1 5 | 4 4 1 1 | 4 18 | (-) 395 | -0.007797 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.012956 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003114 |
|
||
| 7 5 3 5 | 3 3 1 1 | 18 17 | (-) 386 | 0.003782 |
|
||
| 1 5 5 5 | 4 2 1 1 | 22 16 | (-) 367 | -0.005822 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003667 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004047 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003621 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003516 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.003928 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003445 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005398 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005398 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | 0.003097 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009829 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009829 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005997 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.006042 |
|
||
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003445 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003709 |
|
||
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.008285 |
|
||
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.007581 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003485 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003849 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004682 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.007608 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004565 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.010272 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.007608 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003291 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.006086 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.004715 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004047 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003621 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.003516 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003928 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009829 |
|
||
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003445 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003445 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005398 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | 0.003097 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009829 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005997 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.006042 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003709 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005398 |
|
||
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.008285 |
|
||
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.007581 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003485 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.007608 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.010272 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004565 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003849 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004682 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.007608 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.006086 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003291 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.004715 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004336 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004336 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009083 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004100 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.006220 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
|
||
Printed all single excitations greater than 0.199439
|
||
|
||
|
||
Printed all double excitations greater than 0.002993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1650 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1610 % / 0.6740 %
|
||
|
||
||T1||/||T2|| : 10.8974
|
||
|
||
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 | | -0.432532 |
|
||
| 5 1 | 1 2 | 7 | | 0.694321 |
|
||
| 6 2 | 1 1 | 13 | | -0.377574 |
|
||
| 7 3 | 1 1 | 16 | | -0.377574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.022427 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.022427 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.019094 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.019094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.199163
|
||
|
||
|
||
Printed all double excitations greater than 0.018276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3337 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1372 % / 0.5291 %
|
||
|
||
||T1||/||T2|| : 12.2095
|
||
|
||
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 | | 0.689865 |
|
||
| 7 3 | 1 1 | 16 | | -0.689865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004761 |
|
||
| 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | 0.004349 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.009386 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.012790 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.004818 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.005913 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.005217 |
|
||
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.003640 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.004054 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004435 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004481 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.007163 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.009467 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.014834 |
|
||
| 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | -0.003348 |
|
||
| 7 2 3 2 | 2 1 1 1 | 17 11 | (-) 247 | 0.003749 |
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003325 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003652 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.004808 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.014828 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.013694 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003556 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.007039 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.005662 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006524 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.005331 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004761 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | -0.004349 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.005217 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | 0.003640 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.009467 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.014834 |
|
||
| 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | 0.003348 |
|
||
| 5 3 1 3 | 2 2 2 1 | 8 14 | (-) 307 | -0.003749 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | -0.003652 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.004808 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.009346 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.013694 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.009386 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.014828 |
|
||
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003550 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.012790 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.004818 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | -0.005913 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.004054 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004435 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.004481 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.007163 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.004350 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.007039 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.003651 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.005662 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003325 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003556 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003550 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.004433 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.004433 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004626 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.004626 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.006524 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.005331 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.005025 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004416 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.005050 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004191 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003733 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007592 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.004647 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011891 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.007802 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.007141 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.006971 |
|
||
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003795 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003458 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004070 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003922 |
|
||
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.004752 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003304 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003356 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | -0.005197 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004399 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006324 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.008909 |
|
||
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003528 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.003789 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004173 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.009302 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.008787 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003946 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.005589 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003359 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.003671 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005272 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.005025 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004416 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.005050 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.004191 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.007802 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | -0.003733 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.007592 |
|
||
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | -0.004647 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011891 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.007141 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.006971 |
|
||
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003795 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003458 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.004070 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003922 |
|
||
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | 0.004752 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.003789 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003304 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | -0.003356 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | 0.005197 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.008909 |
|
||
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | 0.003528 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.003671 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.009302 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.008787 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003946 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.005589 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.004173 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | -0.004399 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.006324 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | 0.003359 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.005272 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004733 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.007156 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.005199 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.006491 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004733 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.007156 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.005199 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009346 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003651 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.006491 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.199333
|
||
|
||
|
||
Printed all double excitations greater than 0.003265
|
||
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= 0.802408
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.774387 21.072151
|
||
2 0.802396 21.834314
|
||
|
||
Converged root to diff. 0.000012 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -106.914229068517415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4403 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1394 % / 0.4204 %
|
||
|
||
||T1||/||T2|| : 13.3288
|
||
|
||
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 | | -0.272718 |
|
||
| 5 1 | 1 2 | 7 | | 0.443601 |
|
||
| 6 2 | 1 1 | 13 | | 0.572140 |
|
||
| 7 3 | 1 1 | 16 | | 0.572140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.006053 |
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.010147 |
|
||
| 5 1 1 1 | 2 2 2 2 | 8 7 | (-) 146 | 0.003931 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.011174 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.011174 |
|
||
| 7 1 3 1 | 2 2 1 2 | 17 7 | (-) 155 | -0.006400 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.008540 |
|
||
| 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | 0.007628 |
|
||
| 1 1 5 1 | 4 1 1 2 | 22 6 | (+) 137 | -0.003833 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.003199 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (-) 241 | -0.004008 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.004903 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004435 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004336 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.006460 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004256 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.005667 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.006487 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.009151 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003463 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003681 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012095 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.009744 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003053 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.012958 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003113 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.003199 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (-) 301 | -0.004008 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004336 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.006487 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.009151 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003463 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003681 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009081 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.009744 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.006219 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.012095 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.004903 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004435 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.006460 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004256 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.005667 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.004383 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004100 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003053 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.007099 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.007099 |
|
||
| 5 5 1 5 | 1 3 2 1 | 7 17 | (-) 375 | 0.004646 |
|
||
| 5 5 1 5 | 2 3 2 1 | 8 17 | (-) 376 | -0.004019 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004080 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003667 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004080 |
|
||
| 5 5 1 5 | 4 4 1 1 | 4 18 | (-) 395 | -0.007799 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.012958 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003113 |
|
||
| 7 5 3 5 | 3 3 1 1 | 18 17 | (-) 386 | 0.003783 |
|
||
| 1 5 5 5 | 4 2 1 1 | 22 16 | (-) 367 | -0.005824 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003667 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004046 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003621 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003515 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.003928 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003445 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005397 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005397 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | 0.003098 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009827 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009827 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005996 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.006041 |
|
||
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003445 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003709 |
|
||
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.008286 |
|
||
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.007585 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003485 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003848 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004681 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.007607 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004565 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.010272 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.007607 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003291 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.006085 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.004715 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004046 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003621 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.003515 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003928 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009827 |
|
||
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003445 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003445 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005397 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | 0.003098 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009827 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005996 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.006041 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003709 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005397 |
|
||
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.008286 |
|
||
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.007585 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003485 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.007607 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.010272 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004565 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003848 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004681 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.007607 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.006085 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003291 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.004715 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004336 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004336 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009081 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004100 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.006219 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
|
||
Printed all single excitations greater than 0.199439
|
||
|
||
|
||
Printed all double excitations greater than 0.002993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1650 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1610 % / 0.6740 %
|
||
|
||
||T1||/||T2|| : 10.8974
|
||
|
||
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 | | -0.432526 |
|
||
| 5 1 | 1 2 | 7 | | 0.694311 |
|
||
| 6 2 | 1 1 | 13 | | -0.377588 |
|
||
| 7 3 | 1 1 | 16 | | -0.377588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.022427 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.022427 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.019094 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.019094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.199163
|
||
|
||
|
||
Printed all double excitations greater than 0.018276
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.774387
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.774390 21.072229
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -106.942235192296621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4409 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1392 % / 0.4199 %
|
||
|
||
||T1||/||T2|| : 13.3366
|
||
|
||
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 | | -0.272700 |
|
||
| 5 1 | 1 2 | 7 | | 0.443625 |
|
||
| 6 2 | 1 1 | 13 | | 0.572140 |
|
||
| 7 3 | 1 1 | 16 | | 0.572140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.006046 |
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.010138 |
|
||
| 5 1 1 1 | 2 2 2 2 | 8 7 | (-) 146 | 0.003930 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.011164 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.011164 |
|
||
| 7 1 3 1 | 2 2 1 2 | 17 7 | (-) 155 | -0.006399 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.008531 |
|
||
| 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | 0.007627 |
|
||
| 1 1 5 1 | 4 1 1 2 | 22 6 | (+) 137 | -0.003832 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.003195 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (-) 241 | -0.004004 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.004900 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004434 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004334 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.006455 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004254 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.005665 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.006481 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.009137 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003463 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003681 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012085 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.009734 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003052 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.012951 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003113 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.003195 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (-) 301 | -0.004004 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004334 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.006481 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.009137 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003463 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003681 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009072 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.009734 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.006218 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.012085 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.004900 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004434 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.006455 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004254 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.005665 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.004378 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004099 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003052 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.007096 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.007096 |
|
||
| 5 5 1 5 | 1 3 2 1 | 7 17 | (-) 375 | 0.004644 |
|
||
| 5 5 1 5 | 2 3 2 1 | 8 17 | (-) 376 | -0.004020 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004080 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003667 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004080 |
|
||
| 5 5 1 5 | 4 4 1 1 | 4 18 | (-) 395 | -0.007792 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.012951 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003113 |
|
||
| 7 5 3 5 | 3 3 1 1 | 18 17 | (-) 386 | 0.003781 |
|
||
| 1 5 5 5 | 4 2 1 1 | 22 16 | (-) 367 | -0.005823 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003667 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004043 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003620 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003512 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.003927 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003444 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005396 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005396 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | 0.003092 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009825 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009825 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005993 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.006039 |
|
||
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003444 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003709 |
|
||
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.008281 |
|
||
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.007575 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003484 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003847 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004680 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.007606 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004566 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.010257 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.007606 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003291 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.006084 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.004714 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004043 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003620 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.003512 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003927 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009825 |
|
||
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003444 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003444 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005396 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | 0.003092 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009825 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005993 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.006039 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003709 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005396 |
|
||
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.008281 |
|
||
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.007575 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003484 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.007606 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.010257 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004566 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003847 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004680 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.007606 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.006084 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003291 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.004714 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004334 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004334 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009072 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004099 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.006218 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
|
||
Printed all single excitations greater than 0.199440
|
||
|
||
|
||
Printed all double excitations greater than 0.002991
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.140991
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6387001748 17.3799158510
|
||
2 0.8932312450 24.3060585964
|
||
3 1.1389978869 30.9937091154
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.077925205535507
|
||
@@ 6 2 -106.823394135306316
|
||
@@ 6 3 -106.577627493397770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3220 %
|
||
|
||
Double Excitation Contribution : 4.6780 %
|
||
|
||
||T1||/||T2|| : 4.5140
|
||
|
||
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 | | 0.964973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.108535 |
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.050487 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.071940 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.044113 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.195266
|
||
|
||
Printed all double excitations greater than 0.043257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5621 %
|
||
|
||
Double Excitation Contribution : 4.4379 %
|
||
|
||
||T1||/||T2|| : 4.6404
|
||
|
||
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 | | 0.974059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.042944 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.070756 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.068075 |
|
||
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.043907 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.058344 |
|
||
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.069590 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.055966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
Printed all single excitations greater than 0.195512
|
||
|
||
Printed all double excitations greater than 0.042133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.9937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2948 %
|
||
|
||
Double Excitation Contribution : 5.7052 %
|
||
|
||
||T1||/||T2|| : 4.0655
|
||
|
||
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 | | 0.966659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.067363 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.081054 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.060316 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.052604 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.065512 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.098504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.194211
|
||
|
||
Printed all double excitations greater than 0.047771
|
||
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= 1.138998
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.638699 17.379882
|
||
2 0.893231 24.306047
|
||
3 1.138998 30.993716
|
||
|
||
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 -106.577627244981073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3220 %
|
||
|
||
Double Excitation Contribution : 4.6780 %
|
||
|
||
||T1||/||T2|| : 4.5140
|
||
|
||
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 | | 0.964973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.108535 |
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.050487 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.071940 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.044113 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.195266
|
||
|
||
Printed all double excitations greater than 0.043257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5621 %
|
||
|
||
Double Excitation Contribution : 4.4379 %
|
||
|
||
||T1||/||T2|| : 4.6404
|
||
|
||
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 | | 0.974059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.042944 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.070756 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.068075 |
|
||
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.043907 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.058344 |
|
||
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.069590 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.055966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
Printed all single excitations greater than 0.195512
|
||
|
||
Printed all double excitations greater than 0.042133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.9937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2948 %
|
||
|
||
Double Excitation Contribution : 5.7052 %
|
||
|
||
||T1||/||T2|| : 4.0655
|
||
|
||
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 | | 0.966659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.067363 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.081054 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.060316 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.052604 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.065512 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.098504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.194211
|
||
|
||
Printed all double excitations greater than 0.047771
|
||
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= 0.893231
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.638628 17.377953
|
||
2 0.893234 24.306135
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -106.823391325199466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3667 %
|
||
|
||
Double Excitation Contribution : 4.6333 %
|
||
|
||
||T1||/||T2|| : 4.5369
|
||
|
||
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 | | 0.965207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.107811 |
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.050379 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.071388 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.044010 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.195312
|
||
|
||
Printed all double excitations greater than 0.043050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6017 %
|
||
|
||
Double Excitation Contribution : 4.3983 %
|
||
|
||
||T1||/||T2|| : 4.6622
|
||
|
||
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 | | 0.974270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.042850 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.070244 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.067627 |
|
||
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.043798 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.057966 |
|
||
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.069223 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.055636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
Printed all single excitations greater than 0.195552
|
||
|
||
Printed all double excitations greater than 0.041944
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.638628
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.638574 17.376476
|
||
|
||
Converged root to diff. 0.000054 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -107.078051600300896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4067 %
|
||
|
||
Double Excitation Contribution : 4.5933 %
|
||
|
||
||T1||/||T2|| : 4.5575
|
||
|
||
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 | | 0.965415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.107164 |
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.050273 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.070904 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.043911 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.195353
|
||
|
||
Printed all double excitations greater than 0.042864
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.127074
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5759760546 15.6731057163
|
||
2 0.8798173529 23.9410480235
|
||
3 1.1257344399 30.6327923637
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.140649325762269
|
||
@@ 6 2 -106.836808027450047
|
||
@@ 6 3 -106.590890940375232
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9984 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2006 % / 0.8010 %
|
||
|
||
||T1||/||T2|| : 9.9419
|
||
|
||
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 | | 0.977726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.020629 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.038072 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.023381 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.026105 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.021053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198996
|
||
|
||
|
||
Printed all double excitations greater than 0.020016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8633 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1720 % / 0.9648 %
|
||
|
||
||T1||/||T2|| : 9.3259
|
||
|
||
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 | | 0.986981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.021567 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.035358 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.035569 |
|
||
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.021830 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.032121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198860
|
||
|
||
|
||
Printed all double excitations greater than 0.021323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.6328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3954 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2891 % / 1.3155 %
|
||
|
||
||T1||/||T2|| : 7.8309
|
||
|
||
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 | | 0.983375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.028940 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.025484 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.042558 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.032061 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.026787 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.038106 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.035714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.198389
|
||
|
||
|
||
Printed all double excitations greater than 0.025334
|
||
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= 1.125734
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.575975 15.673069
|
||
2 0.879816 23.941019
|
||
3 1.125733 30.632752
|
||
|
||
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 -106.590892419777447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9984 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2006 % / 0.8010 %
|
||
|
||
||T1||/||T2|| : 9.9419
|
||
|
||
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 | | 0.977726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.020629 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.038072 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.023381 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.026105 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.021053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198996
|
||
|
||
|
||
Printed all double excitations greater than 0.020016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8633 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1720 % / 0.9648 %
|
||
|
||
||T1||/||T2|| : 9.3259
|
||
|
||
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 | | 0.986981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.021567 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.035358 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.035569 |
|
||
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.021830 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.032121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198860
|
||
|
||
|
||
Printed all double excitations greater than 0.021323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.6328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3954 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2891 % / 1.3155 %
|
||
|
||
||T1||/||T2|| : 7.8309
|
||
|
||
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 | | 0.983375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.028940 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.025484 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.042558 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.032061 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.026787 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.038106 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.035714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.198389
|
||
|
||
|
||
Printed all double excitations greater than 0.025334
|
||
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= 0.879816
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.575936 15.672029
|
||
2 0.879814 23.940959
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -106.836811302923365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0069 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1988 % / 0.7943 %
|
||
|
||
||T1||/||T2|| : 9.9846
|
||
|
||
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 | | 0.977787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.020591 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.037823 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.023332 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025975 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.020896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199004
|
||
|
||
|
||
Printed all double excitations greater than 0.019931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8728 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1704 % / 0.9569 %
|
||
|
||
||T1||/||T2|| : 9.3655
|
||
|
||
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 | | 0.987038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.021527 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.035124 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.035356 |
|
||
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.021782 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.031975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198870
|
||
|
||
|
||
Printed all double excitations greater than 0.021234
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.575936
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.575907 15.671224
|
||
|
||
Converged root to diff. 0.000030 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -107.140718474632834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0159 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1970 % / 0.7871 %
|
||
|
||
||T1||/||T2|| : 10.0309
|
||
|
||
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 | | 0.977854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.020549 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.037548 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.023273 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025847 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.020724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199013
|
||
|
||
|
||
Printed all double excitations greater than 0.019840
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.140991
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6387001748 17.3799158510
|
||
2 0.8932312450 24.3060585964
|
||
3 1.1389978869 30.9937091154
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.077925205535493
|
||
@@ 7 2 -106.823394135306302
|
||
@@ 7 3 -106.577627493397756
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3220 %
|
||
|
||
Double Excitation Contribution : 4.6780 %
|
||
|
||
||T1||/||T2|| : 4.5140
|
||
|
||
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 | | 0.964973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.071940 |
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.050487 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.044113 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.108535 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.195266
|
||
|
||
Printed all double excitations greater than 0.043257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5621 %
|
||
|
||
Double Excitation Contribution : 4.4379 %
|
||
|
||
||T1||/||T2|| : 4.6404
|
||
|
||
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 | | 0.974059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.043907 |
|
||
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.042944 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.068075 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.070756 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.058344 |
|
||
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.069590 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.055966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
Printed all single excitations greater than 0.195512
|
||
|
||
Printed all double excitations greater than 0.042133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.9937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2948 %
|
||
|
||
Double Excitation Contribution : 5.7052 %
|
||
|
||
||T1||/||T2|| : 4.0655
|
||
|
||
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 | | 0.966659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.067363 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.081054 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.065512 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.052604 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.060316 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.098504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.194211
|
||
|
||
Printed all double excitations greater than 0.047771
|
||
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= 1.138998
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.638699 17.379882
|
||
2 0.893231 24.306047
|
||
3 1.138998 30.993716
|
||
|
||
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 -106.577627244981059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3220 %
|
||
|
||
Double Excitation Contribution : 4.6780 %
|
||
|
||
||T1||/||T2|| : 4.5140
|
||
|
||
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 | | 0.964973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.071940 |
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.050487 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.044113 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.108535 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.195266
|
||
|
||
Printed all double excitations greater than 0.043257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5621 %
|
||
|
||
Double Excitation Contribution : 4.4379 %
|
||
|
||
||T1||/||T2|| : 4.6404
|
||
|
||
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 | | 0.974059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.043907 |
|
||
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.042944 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.068075 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.070756 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.058344 |
|
||
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.069590 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.055966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
Printed all single excitations greater than 0.195512
|
||
|
||
Printed all double excitations greater than 0.042133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.9937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2948 %
|
||
|
||
Double Excitation Contribution : 5.7052 %
|
||
|
||
||T1||/||T2|| : 4.0655
|
||
|
||
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 | | 0.966659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.067363 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.081054 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.065512 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.052604 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.060316 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.098504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.194211
|
||
|
||
Printed all double excitations greater than 0.047771
|
||
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= 0.893231
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.638628 17.377953
|
||
2 0.893234 24.306135
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -106.823391325199452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3667 %
|
||
|
||
Double Excitation Contribution : 4.6333 %
|
||
|
||
||T1||/||T2|| : 4.5369
|
||
|
||
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 | | 0.965207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.071388 |
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.050379 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.044010 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.107811 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.195312
|
||
|
||
Printed all double excitations greater than 0.043050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6017 %
|
||
|
||
Double Excitation Contribution : 4.3983 %
|
||
|
||
||T1||/||T2|| : 4.6622
|
||
|
||
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 | | 0.974270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.043798 |
|
||
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.042850 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.067627 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.070244 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.057966 |
|
||
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.069223 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.055636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
Printed all single excitations greater than 0.195552
|
||
|
||
Printed all double excitations greater than 0.041944
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.638628
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.638574 17.376476
|
||
|
||
Converged root to diff. 0.000054 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -107.078051600300896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4067 %
|
||
|
||
Double Excitation Contribution : 4.5933 %
|
||
|
||
||T1||/||T2|| : 4.5575
|
||
|
||
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 | | 0.965415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.070904 |
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.050273 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.043911 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.107164 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.195353
|
||
|
||
Printed all double excitations greater than 0.042864
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.127074
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5759760546 15.6731057163
|
||
2 0.8798173529 23.9410480235
|
||
3 1.1257344399 30.6327923637
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.140649325762254
|
||
@@ 7 2 -106.836808027450033
|
||
@@ 7 3 -106.590890940375246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9984 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2006 % / 0.8010 %
|
||
|
||
||T1||/||T2|| : 9.9419
|
||
|
||
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 | | 0.977726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.021053 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.038072 |
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.020629 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.023381 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.026105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198996
|
||
|
||
|
||
Printed all double excitations greater than 0.020016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8633 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1720 % / 0.9648 %
|
||
|
||
||T1||/||T2|| : 9.3259
|
||
|
||
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 | | 0.986981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.021830 |
|
||
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.021567 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.035569 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.035358 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.032121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198860
|
||
|
||
|
||
Printed all double excitations greater than 0.021323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.6328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3954 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2891 % / 1.3155 %
|
||
|
||
||T1||/||T2|| : 7.8309
|
||
|
||
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 | | 0.983375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.028940 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.025484 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.042558 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.038106 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.026787 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.032061 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.035714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.198389
|
||
|
||
|
||
Printed all double excitations greater than 0.025334
|
||
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= 1.125734
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.575975 15.673069
|
||
2 0.879816 23.941019
|
||
3 1.125733 30.632752
|
||
|
||
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 -106.590892419777447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9984 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2006 % / 0.8010 %
|
||
|
||
||T1||/||T2|| : 9.9419
|
||
|
||
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 | | 0.977726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.021053 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.038072 |
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.020629 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.023381 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.026105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198996
|
||
|
||
|
||
Printed all double excitations greater than 0.020016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8633 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1720 % / 0.9648 %
|
||
|
||
||T1||/||T2|| : 9.3259
|
||
|
||
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 | | 0.986981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.021830 |
|
||
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.021567 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.035569 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.035358 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.032121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198860
|
||
|
||
|
||
Printed all double excitations greater than 0.021323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.6328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3954 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2891 % / 1.3155 %
|
||
|
||
||T1||/||T2|| : 7.8309
|
||
|
||
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 | | 0.983375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.028940 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.025484 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.042558 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.038106 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.026787 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.032061 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.035714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.198389
|
||
|
||
|
||
Printed all double excitations greater than 0.025334
|
||
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= 0.879816
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.575936 15.672029
|
||
2 0.879814 23.940959
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -106.836811302923337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0069 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1988 % / 0.7943 %
|
||
|
||
||T1||/||T2|| : 9.9846
|
||
|
||
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 | | 0.977787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.020896 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.037823 |
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.020591 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.023332 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199004
|
||
|
||
|
||
Printed all double excitations greater than 0.019931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8728 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1704 % / 0.9569 %
|
||
|
||
||T1||/||T2|| : 9.3655
|
||
|
||
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 | | 0.987038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.021782 |
|
||
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.021527 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.035356 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.035124 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.031975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198870
|
||
|
||
|
||
Printed all double excitations greater than 0.021234
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.575936
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.575907 15.671224
|
||
|
||
Converged root to diff. 0.000030 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -107.140718474632820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0159 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1970 % / 0.7871 %
|
||
|
||
||T1||/||T2|| : 10.0309
|
||
|
||
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 | | 0.977854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.020724 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.037548 |
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.020549 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.023273 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199013
|
||
|
||
|
||
Printed all double excitations greater than 0.019840
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.396279
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8561600886 23.2973011151
|
||
2 0.8574280655 23.3318045236
|
||
3 1.3123262272 35.7102131763
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -106.860465291758530
|
||
@@ 8 2 -106.859197314789142
|
||
@@ 8 3 -106.404299153149978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5480 %
|
||
|
||
Double Excitation Contribution : 2.4520 %
|
||
|
||
||T1||/||T2|| : 6.3074
|
||
|
||
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 | | 0.688285 |
|
||
| 7 2 | 1 1 | 3 | | -0.688285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.031362 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.033867 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.031362 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.033867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.197533
|
||
|
||
Printed all double excitations greater than 0.031318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9255 %
|
||
|
||
Double Excitation Contribution : 4.0745 %
|
||
|
||
||T1||/||T2|| : 4.8521
|
||
|
||
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 | | 0.684568 |
|
||
| 7 2 | 1 1 | 3 | | 0.684568 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.081159 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.081159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.195883
|
||
|
||
Printed all double excitations greater than 0.040371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.7102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0146 %
|
||
|
||
Double Excitation Contribution : 99.9854 %
|
||
|
||
||T1||/||T2|| : 0.0121
|
||
|
||
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 | | 0.006945 |
|
||
| 6 3 | 2 1 | 7 | | 0.004966 |
|
||
| 7 2 | 1 1 | 3 | | -0.006945 |
|
||
| 7 2 | 2 1 | 4 | | -0.004966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.632635 |
|
||
| 5 3 2 1 | 6 1 1 2 | 12 3 | 203 | 0.201044 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.632635 |
|
||
| 5 2 3 1 | 5 1 1 2 | 12 3 | 398 | -0.201044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9388
|
||
|
||
Printed all single excitations greater than 0.002415
|
||
|
||
Printed all double excitations greater than 0.199985
|
||
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= 1.312326
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.856173 23.297641
|
||
2 0.857507 23.333962
|
||
3 1.314378 35.766041
|
||
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= 1.314378
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.856173 23.297646
|
||
2 0.857506 23.333924
|
||
3 1.314332 35.764785
|
||
|
||
Converged root to diff. 0.000046 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -106.402293670854021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5550 %
|
||
|
||
Double Excitation Contribution : 2.4450 %
|
||
|
||
||T1||/||T2|| : 6.3166
|
||
|
||
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 | | 0.688313 |
|
||
| 7 2 | 1 1 | 3 | | -0.688313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.033776 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.033776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.197540
|
||
|
||
Printed all double excitations greater than 0.031273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9484 %
|
||
|
||
Double Excitation Contribution : 4.0516 %
|
||
|
||
||T1||/||T2|| : 4.8664
|
||
|
||
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 | | 0.684649 |
|
||
| 7 2 | 1 1 | 3 | | 0.684649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.080709 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.080709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.195906
|
||
|
||
Printed all double excitations greater than 0.040257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.7648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0146 %
|
||
|
||
Double Excitation Contribution : 99.9854 %
|
||
|
||
||T1||/||T2|| : 0.0121
|
||
|
||
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 | | 0.006796 |
|
||
| 6 3 | 2 1 | 7 | | 0.005194 |
|
||
| 7 2 | 1 1 | 3 | | -0.006796 |
|
||
| 7 2 | 2 1 | 4 | | -0.005194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.631751 |
|
||
| 5 3 2 1 | 6 1 1 2 | 12 3 | 203 | 0.202254 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.631751 |
|
||
| 5 2 3 1 | 5 1 1 2 | 12 3 | 398 | -0.202254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9382
|
||
|
||
Printed all single excitations greater than 0.002420
|
||
|
||
Printed all double excitations greater than 0.199985
|
||
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= 0.857506
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.856261 23.300042
|
||
2 0.857875 23.343975
|
||
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= 0.857875
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.856261 23.300042
|
||
2 0.857875 23.343970
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -106.858750252021778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5876 %
|
||
|
||
Double Excitation Contribution : 2.4124 %
|
||
|
||
||T1||/||T2|| : 6.3602
|
||
|
||
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 | | 0.688438 |
|
||
| 7 2 | 1 1 | 3 | | -0.688438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.033357 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.033357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.197573
|
||
|
||
Printed all double excitations greater than 0.031064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0500 %
|
||
|
||
Double Excitation Contribution : 3.9500 %
|
||
|
||
||T1||/||T2|| : 4.9312
|
||
|
||
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 | | 0.685023 |
|
||
| 7 2 | 1 1 | 3 | | 0.685023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.078692 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.078692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.196010
|
||
|
||
Printed all double excitations greater than 0.039749
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.856261
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.856261 23.300042
|
||
|
||
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 -106.860364556380532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5876 %
|
||
|
||
Double Excitation Contribution : 2.4124 %
|
||
|
||
||T1||/||T2|| : 6.3602
|
||
|
||
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 | | 0.688438 |
|
||
| 7 2 | 1 1 | 3 | | -0.688438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.033357 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.033357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.197573
|
||
|
||
Printed all double excitations greater than 0.031064
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.230758
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8222189343 22.3737153248
|
||
2 0.8482618699 23.0823796517
|
||
3 1.1603981883 31.5760409379
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -106.894406446061637
|
||
@@ 8 2 -106.868363510449683
|
||
@@ 8 3 -106.556227192037980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3250 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1395 % / 0.5355 %
|
||
|
||
||T1||/||T2|| : 12.1305
|
||
|
||
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 | | 0.689825 |
|
||
| 7 2 | 1 1 | 3 | | 0.689825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.005230 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.003880 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.005266 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.004058 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005162 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003653 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005162 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.004058 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.005230 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.004459 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.009472 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.005266 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | 0.004459 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.003880 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.004383 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004628 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004628 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.005043 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004425 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.005096 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004193 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011919 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003735 |
|
||
| 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.004690 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007823 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.007195 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.006991 |
|
||
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003824 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003462 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004073 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007609 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003945 |
|
||
| 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.004800 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | -0.003315 |
|
||
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003357 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003673 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.003797 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005201 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004404 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006338 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004180 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.009462 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.008870 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003981 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005606 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.008927 |
|
||
| 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003533 |
|
||
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003362 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005275 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.005043 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004425 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.005096 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004193 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007609 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.004690 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.007823 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011919 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.007195 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.006991 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003735 |
|
||
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003824 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003462 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004073 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003945 |
|
||
| 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.004800 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | -0.003315 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003357 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005201 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.003797 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.009462 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.008870 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003981 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005606 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004180 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004404 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006338 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.008927 |
|
||
| 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003533 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003673 |
|
||
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003362 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005275 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.009641 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.015047 |
|
||
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003389 |
|
||
| 8 1 1 1 | 1 1 2 2 | 2 6 | (-) 598 | 0.003782 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.012970 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.004836 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.006906 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004813 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005216 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.003654 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.004811 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005922 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006503 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.004081 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.004458 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004504 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007192 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006562 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005340 |
|
||
| 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.004367 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004740 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.007175 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.003640 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.016159 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005645 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.012686 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.003520 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003989 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004813 |
|
||
| 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.004367 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004740 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.007175 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.003640 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | -0.009641 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.015047 |
|
||
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.003389 |
|
||
| 6 2 3 2 | 3 2 1 1 | 8 12 | (-) 658 | 0.003782 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005216 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.003654 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.004811 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006503 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.009472 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.012686 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003989 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.016159 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005645 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.012970 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.004836 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005922 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.004081 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.004458 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004504 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007192 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005340 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.004383 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.006906 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003653 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.003520 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.199324
|
||
|
||
|
||
Printed all double excitations greater than 0.003286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7679 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1776 % / 1.0546 %
|
||
|
||
||T1||/||T2|| : 8.9532
|
||
|
||
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 | | -0.692025 |
|
||
| 7 2 | 1 1 | 3 | | 0.692025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.042417 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.042417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.198764
|
||
|
||
|
||
Printed all double excitations greater than 0.022200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6906 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5917 % / 97.7177 %
|
||
|
||
||T1||/||T2|| : 0.1311
|
||
|
||
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 | | 0.103472 |
|
||
| 8 1 | 1 2 | 2 | | -0.078284 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.673365 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.673365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
|
||
Printed all single excitations greater than 0.026005
|
||
|
||
|
||
Printed all double excitations greater than 0.198302
|
||
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= 1.160398
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.822220 22.373753
|
||
2 0.848328 23.084174
|
||
3 1.161715 31.611884
|
||
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= 1.161715
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.822221 22.373773
|
||
2 0.848328 23.084179
|
||
3 1.161692 31.611241
|
||
|
||
Converged root to diff. 0.000024 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -106.554933606593735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3265 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1391 % / 0.5344 %
|
||
|
||
||T1||/||T2|| : 12.1443
|
||
|
||
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 | | 0.689837 |
|
||
| 7 2 | 1 1 | 3 | | 0.689837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.005226 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.003879 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.005264 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.004058 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005161 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003653 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005161 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.004058 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.005226 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.004455 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.009449 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.005264 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | 0.004455 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.003879 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.004377 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004627 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004627 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.005037 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004424 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.005088 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004192 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011912 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003735 |
|
||
| 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.004683 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007818 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.007186 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.006989 |
|
||
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003819 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003461 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004073 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007606 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003941 |
|
||
| 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.004793 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | -0.003313 |
|
||
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003356 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003672 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.003794 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005200 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004403 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006336 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004177 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.009436 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.008855 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003975 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005603 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.008924 |
|
||
| 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003533 |
|
||
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003361 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005275 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.005037 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004424 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.005088 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004192 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007606 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.004683 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.007818 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011912 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.007186 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.006989 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003735 |
|
||
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003819 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003461 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004073 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003941 |
|
||
| 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.004793 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | -0.003313 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003356 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005200 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.003794 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.009436 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.008855 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003975 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005603 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004177 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004403 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006336 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.008924 |
|
||
| 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003533 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003672 |
|
||
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003361 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005275 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.009612 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.015015 |
|
||
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003381 |
|
||
| 8 1 1 1 | 1 1 2 2 | 2 6 | (-) 598 | 0.003777 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.012946 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.004833 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.006898 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004801 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005213 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.003653 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.004810 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005920 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006501 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.004075 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.004452 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004500 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007186 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006553 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005336 |
|
||
| 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.004364 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004738 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.007171 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.003639 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.016129 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005645 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.012659 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.003513 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003988 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004801 |
|
||
| 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.004364 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004738 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.007171 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.003639 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | -0.009612 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.015015 |
|
||
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.003381 |
|
||
| 6 2 3 2 | 3 2 1 1 | 8 12 | (-) 658 | 0.003777 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005213 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.003653 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.004810 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006501 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.009449 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.012659 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003988 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.016129 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005645 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.012946 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.004833 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005920 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.004075 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.004452 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004500 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007186 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005336 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.004377 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.006898 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003653 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.003513 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.199325
|
||
|
||
|
||
Printed all double excitations greater than 0.003283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7733 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1769 % / 1.0498 %
|
||
|
||
||T1||/||T2|| : 8.9732
|
||
|
||
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 | | -0.692047 |
|
||
| 7 2 | 1 1 | 3 | | 0.692047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.042235 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.042235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.198769
|
||
|
||
|
||
Printed all double excitations greater than 0.022152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6112 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6993 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5908 % / 97.7100 %
|
||
|
||
||T1||/||T2|| : 0.1315
|
||
|
||
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 | | 0.103792 |
|
||
| 8 1 | 1 2 | 2 | | -0.078400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.673253 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.673253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
|
||
Printed all single excitations greater than 0.026071
|
||
|
||
|
||
Printed all double excitations greater than 0.198293
|
||
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= 0.848328
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.822232 22.374072
|
||
2 0.848601 23.091601
|
||
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= 0.848601
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.822232 22.374075
|
||
2 0.848601 23.091602
|
||
|
||
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 -106.868024605159889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3741 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3331 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1373 % / 0.5296 %
|
||
|
||
||T1||/||T2|| : 12.2042
|
||
|
||
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 | | 0.689868 |
|
||
| 7 2 | 1 1 | 3 | | 0.689868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.005219 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.003877 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.005259 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.004059 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005159 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003652 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005159 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.004059 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.005219 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.004434 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.009350 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.005259 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | 0.004434 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.003877 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.004356 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004626 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004626 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.005029 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004419 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.005052 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004192 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011893 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003731 |
|
||
| 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.004651 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007805 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.007144 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.006974 |
|
||
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003796 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003459 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004070 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007593 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003921 |
|
||
| 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.004756 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | -0.003305 |
|
||
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003356 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003671 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.003789 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005197 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004399 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006324 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004173 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.009310 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.008788 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003948 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005588 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.008911 |
|
||
| 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003529 |
|
||
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003360 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005272 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.005029 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004419 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.005052 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004192 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007593 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.004651 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.007805 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011893 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.007144 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.006974 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003731 |
|
||
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003796 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003459 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004070 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003921 |
|
||
| 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.004756 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | -0.003305 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003356 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005197 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.003789 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.009310 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.008788 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003948 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005588 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004173 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004399 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006324 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.008911 |
|
||
| 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003529 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003671 |
|
||
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003360 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005272 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.009477 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.014851 |
|
||
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003349 |
|
||
| 8 1 1 1 | 1 1 2 2 | 2 6 | (-) 598 | 0.003754 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.012809 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.004822 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.006876 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004765 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005200 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.003653 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.004810 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005915 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006492 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.004056 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.004435 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004484 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007165 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006524 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005331 |
|
||
| 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.004350 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004734 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.007158 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.003641 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.016000 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005645 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.012538 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.003499 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003990 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004765 |
|
||
| 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.004350 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004734 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.007158 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.003641 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | -0.009477 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.014851 |
|
||
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.003349 |
|
||
| 6 2 3 2 | 3 2 1 1 | 8 12 | (-) 658 | 0.003754 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005200 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.003653 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.004810 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006492 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.009350 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.012538 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003990 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.016000 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005645 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.012809 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.004822 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005915 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.004056 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.004435 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004484 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007165 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005331 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.004356 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.006876 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003652 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.003499 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.199332
|
||
|
||
|
||
Printed all double excitations greater than 0.003267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7949 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1747 % / 1.0304 %
|
||
|
||
||T1||/||T2|| : 9.0543
|
||
|
||
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 | | -0.692130 |
|
||
| 7 2 | 1 1 | 3 | | 0.692130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.041490 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.041490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.198791
|
||
|
||
|
||
Printed all double excitations greater than 0.021955
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.822232
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.822222 22.373787
|
||
|
||
Converged root to diff. 0.000011 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -106.894403813194074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3331 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1373 % / 0.5296 %
|
||
|
||
||T1||/||T2|| : 12.2042
|
||
|
||
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 | | 0.689868 |
|
||
| 7 2 | 1 1 | 3 | | 0.689868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.005219 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.003877 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.005259 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.004059 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005159 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003652 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005159 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.004059 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.005219 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.004434 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.009350 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.005259 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | 0.004434 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.003877 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.004356 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004626 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004626 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.005029 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004419 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.005052 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004192 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011893 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003731 |
|
||
| 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.004651 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007805 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.007144 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.006974 |
|
||
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003796 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003459 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004070 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007593 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003921 |
|
||
| 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.004756 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | -0.003305 |
|
||
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003356 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003671 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.003789 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005197 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004399 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006324 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004173 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.009310 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.008788 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003948 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005588 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.008911 |
|
||
| 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003529 |
|
||
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003360 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005272 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.005029 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004419 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.005052 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004192 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007593 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.004651 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.007805 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011893 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.007144 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.006974 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003731 |
|
||
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003796 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003459 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004070 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003921 |
|
||
| 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.004756 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | -0.003305 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003356 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005197 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.003789 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.009310 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.008788 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003948 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005588 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004173 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004399 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006324 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.008911 |
|
||
| 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003529 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003671 |
|
||
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003360 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005272 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.009477 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.014851 |
|
||
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003349 |
|
||
| 8 1 1 1 | 1 1 2 2 | 2 6 | (-) 598 | 0.003754 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.012809 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.004822 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.006876 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004765 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005200 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.003653 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.004810 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005915 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006492 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.004056 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.004435 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004484 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007165 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006524 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005331 |
|
||
| 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.004350 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004734 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.007158 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.003641 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.016000 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005645 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.012538 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.003499 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003990 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004765 |
|
||
| 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.004350 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004734 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.007158 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.003641 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | -0.009477 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.014851 |
|
||
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.003349 |
|
||
| 6 2 3 2 | 3 2 1 1 | 8 12 | (-) 658 | 0.003754 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005200 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.003653 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.004810 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006492 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.009350 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.012538 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003990 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.016000 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005645 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.012809 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.004822 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005915 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.004056 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.004435 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004484 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007165 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005331 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.004356 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.006876 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003652 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.003499 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.199332
|
||
|
||
|
||
Printed all double excitations greater than 0.003267
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -107.4802994118
|
||
Total MP2 energy: -107.6968272682
|
||
Total CC2 energy: -107.6974968389
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8938305 | 24.32236 | 196173.108 | 97.45 |
|
||
| ^1Ag | 2 | 0.9748253 | 26.52634 | 213949.414 | 96.64 |
|
||
| ^1Ag | 3 | 1.1016987 | 29.97875 | 241794.920 | 96.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7907462 | 21.51730 | 173548.738 | 99.59 |
|
||
| ^3Ag | 2 | 0.9571947 | 26.04659 | 210079.942 | 98.74 |
|
||
| ^3Ag | 3 | 1.0137444 | 27.58539 | 222491.174 | 99.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6764371 | 18.40679 | 148460.774 | 97.27 |
|
||
| ^1B3u | 2 | 0.9121613 | 24.82117 | 200196.257 | 97.44 |
|
||
| ^1B3u | 3 | 1.2138644 | 33.03093 | 266412.446 | 97.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5704311 | 15.52222 | 125195.159 | 99.39 |
|
||
| ^3B3u | 2 | 0.8836813 | 24.04619 | 193945.616 | 99.26 |
|
||
| ^3B3u | 3 | 1.1948416 | 32.51329 | 262237.414 | 99.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6764371 | 18.40679 | 148460.774 | 97.27 |
|
||
| ^1B2u | 2 | 0.9121613 | 24.82117 | 200196.257 | 97.44 |
|
||
| ^1B2u | 3 | 1.2138644 | 33.03093 | 266412.446 | 97.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5704311 | 15.52222 | 125195.159 | 99.39 |
|
||
| ^3B2u | 2 | 0.8836813 | 24.04619 | 193945.616 | 99.26 |
|
||
| ^3B2u | 3 | 1.1948416 | 32.51329 | 262237.414 | 99.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.1448659 | 31.15339 | 251269.014 | 98.10 |
|
||
| ^1B1g | 2 | 1.1498523 | 31.28907 | 252363.410 | 98.19 |
|
||
| ^1B1g | 3 | 1.7834841 | 48.53107 | 391429.519 | 96.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.1228622 | 30.55464 | 246439.773 | 99.48 |
|
||
| ^3B1g | 2 | 1.1514078 | 31.33140 | 252704.792 | 99.42 |
|
||
| ^3B1g | 3 | 1.7666115 | 48.07194 | 387726.409 | 99.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.8661801 | 23.56996 | 190104.564 | 98.06 |
|
||
| ^1B1u | 2 | 0.8685280 | 23.63385 | 190619.858 | 97.28 |
|
||
| ^1B1u | 3 | 0.9611776 | 26.15497 | 210954.099 | 97.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.7767221 | 21.13568 | 170470.791 | 99.61 |
|
||
| ^3B1u | 2 | 0.8062968 | 21.94045 | 176961.688 | 99.51 |
|
||
| ^3B1u | 3 | 0.8249729 | 22.44866 | 181060.629 | 99.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6419959 | 17.46960 | 140901.810 | 97.27 |
|
||
| ^1B2g | 2 | 0.8981285 | 24.43932 | 197116.409 | 97.58 |
|
||
| ^1B2g | 3 | 1.1499938 | 31.29292 | 252394.455 | 96.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5776029 | 15.71737 | 126769.182 | 99.33 |
|
||
| ^3B2g | 2 | 0.8842966 | 24.06293 | 194080.663 | 99.32 |
|
||
| ^3B2g | 3 | 1.1348591 | 30.88109 | 249072.785 | 99.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6419959 | 17.46960 | 140901.810 | 97.27 |
|
||
| ^1B3g | 2 | 0.8981285 | 24.43932 | 197116.409 | 97.58 |
|
||
| ^1B3g | 3 | 1.1499938 | 31.29292 | 252394.455 | 96.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5776029 | 15.71737 | 126769.182 | 99.33 |
|
||
| ^3B3g | 2 | 0.8842966 | 24.06293 | 194080.663 | 99.32 |
|
||
| ^3B3g | 3 | 1.1348591 | 30.88109 | 249072.785 | 99.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.8595550 | 23.38968 | 188650.508 | 98.39 |
|
||
| ^1Au | 2 | 0.8661807 | 23.56998 | 190104.689 | 98.06 |
|
||
| ^1Au | 3 | 1.5999206 | 43.53605 | 351141.977 | 96.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.8249734 | 22.44867 | 181060.732 | 99.53 |
|
||
| ^3Au | 2 | 0.8582430 | 23.35398 | 188362.568 | 99.38 |
|
||
| ^3Au | 3 | 1.5683779 | 42.67773 | 344219.163 | 99.06 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -106.8036663826
|
||
2 ^1Ag -106.7226715707
|
||
3 ^1Ag -106.5957981123
|
||
1 ^3Ag -106.9067505982
|
||
2 ^3Ag -106.7403021832
|
||
3 ^3Ag -106.6837524488
|
||
1 ^1B3u -107.0210597759
|
||
2 ^1B3u -106.7853355669
|
||
3 ^1B3u -106.4836324065
|
||
1 ^3B3u -107.1270657157
|
||
2 ^3B3u -106.8138155813
|
||
3 ^3B3u -106.5026552533
|
||
1 ^1B2u -107.0210597759
|
||
2 ^1B2u -106.7853355669
|
||
3 ^1B2u -106.4836324065
|
||
1 ^3B2u -107.1270657157
|
||
2 ^3B2u -106.8138155813
|
||
3 ^3B2u -106.5026552533
|
||
1 ^1B1g -106.5526309629
|
||
2 ^1B1g -106.5476445246
|
||
3 ^1B1g -105.9140127046
|
||
1 ^3B1g -106.5746346049
|
||
2 ^3B1g -106.5460890738
|
||
3 ^3B1g -105.9308853184
|
||
1 ^1B1u -106.8313167050
|
||
2 ^1B1u -106.8289688542
|
||
3 ^1B1u -106.7363192332
|
||
1 ^3B1u -106.9207747564
|
||
2 ^3B1u -106.8912000526
|
||
3 ^3B1u -106.8725239047
|
||
1 ^1B2g -107.0555009476
|
||
2 ^1B2g -106.7993683867
|
||
3 ^1B2g -106.5475030734
|
||
1 ^3B2g -107.1198939404
|
||
2 ^3B2g -106.8132002642
|
||
3 ^3B2g -106.5626377193
|
||
1 ^1B3g -107.0555009476
|
||
2 ^1B3g -106.7993683867
|
||
3 ^1B3g -106.5475030734
|
||
1 ^3B3g -107.1198939404
|
||
2 ^3B3g -106.8132002642
|
||
3 ^3B3g -106.5626377193
|
||
1 ^1Au -106.8379418702
|
||
2 ^1Au -106.8313161353
|
||
3 ^1Au -106.0975762571
|
||
1 ^3Au -106.8725234361
|
||
2 ^3Au -106.8392538242
|
||
3 ^3Au -106.1291189173
|
||
|
||
|
||
Total SCF energy: -107.4802994118
|
||
Total RSTAR energy: -107.6974968389
|
||
Total CCSD energy: -107.7121762471
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8879232 | 24.16162 | 194876.625 | 96.05 |
|
||
| ^1Ag | 2 | 0.9708959 | 26.41942 | 213087.009 | 95.43 |
|
||
| ^1Ag | 3 | 1.0921270 | 29.71829 | 239694.174 | 95.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7887608 | 21.46327 | 173112.985 | 99.40 |
|
||
| ^3Ag | 2 | 0.9550332 | 25.98778 | 209605.568 | 98.52 |
|
||
| ^3Ag | 3 | 1.0089936 | 27.45611 | 221448.504 | 98.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6704729 | 18.24449 | 147151.784 | 95.65 |
|
||
| ^1B3u | 2 | 0.9042761 | 24.60660 | 198465.657 | 96.03 |
|
||
| ^1B3u | 3 | 1.2041405 | 32.76633 | 264278.284 | 95.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5683023 | 15.46429 | 124727.932 | 99.17 |
|
||
| ^3B3u | 2 | 0.8767254 | 23.85691 | 192418.983 | 98.92 |
|
||
| ^3B3u | 3 | 1.1864908 | 32.28606 | 260404.637 | 98.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6704729 | 18.24449 | 147151.784 | 95.65 |
|
||
| ^1B2u | 2 | 0.9042761 | 24.60660 | 198465.657 | 96.03 |
|
||
| ^1B2u | 3 | 1.2041405 | 32.76633 | 264278.284 | 95.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5683023 | 15.46429 | 124727.932 | 99.17 |
|
||
| ^3B2u | 2 | 0.8767254 | 23.85691 | 192418.983 | 98.92 |
|
||
| ^3B2u | 3 | 1.1864908 | 32.28606 | 260404.637 | 98.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.1340562 | 30.85924 | 248896.573 | 96.70 |
|
||
| ^1B1g | 2 | 1.1378035 | 30.96121 | 249719.006 | 96.59 |
|
||
| ^1B1g | 3 | 1.2359232 | 33.63118 | 271253.788 | 0.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.1126410 | 30.27650 | 244196.474 | 99.10 |
|
||
| ^3B1g | 2 | 1.1393548 | 31.00342 | 250059.470 | 98.99 |
|
||
| ^3B1g | 3 | 1.2083333 | 32.88042 | 265198.504 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.8594540 | 23.38693 | 188628.337 | 96.63 |
|
||
| ^1B1u | 2 | 0.8631343 | 23.48708 | 189436.082 | 95.84 |
|
||
| ^1B1u | 3 | 0.9563603 | 26.02389 | 209896.821 | 95.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.7733717 | 21.04451 | 169735.467 | 99.49 |
|
||
| ^3B1u | 2 | 0.8024463 | 21.83567 | 176116.594 | 99.26 |
|
||
| ^3B1u | 3 | 0.8220911 | 22.37024 | 180428.131 | 99.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6376400 | 17.35107 | 139945.794 | 95.96 |
|
||
| ^1B2g | 2 | 0.8923926 | 24.28324 | 195857.545 | 96.13 |
|
||
| ^1B2g | 3 | 1.1409908 | 31.04794 | 250418.523 | 95.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5752153 | 15.65240 | 126245.156 | 99.12 |
|
||
| ^3B2g | 2 | 0.8789807 | 23.91828 | 192913.968 | 99.00 |
|
||
| ^3B2g | 3 | 1.1270745 | 30.66926 | 247364.252 | 98.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6376400 | 17.35107 | 139945.794 | 95.96 |
|
||
| ^1B3g | 2 | 0.8923926 | 24.28324 | 195857.545 | 96.13 |
|
||
| ^1B3g | 3 | 1.1409908 | 31.04794 | 250418.523 | 95.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5752153 | 15.65240 | 126245.156 | 99.12 |
|
||
| ^3B3g | 2 | 0.8789807 | 23.91828 | 192913.968 | 99.00 |
|
||
| ^3B3g | 3 | 1.1270745 | 30.66926 | 247364.252 | 98.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.8567647 | 23.31375 | 188038.110 | 97.81 |
|
||
| ^1Au | 2 | 0.8594539 | 23.38693 | 188628.337 | 96.63 |
|
||
| ^1Au | 3 | 1.3962786 | 37.99467 | 306447.720 | 0.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.8220907 | 22.37023 | 180428.056 | 99.40 |
|
||
| ^3Au | 2 | 0.8504333 | 23.14147 | 186648.541 | 98.98 |
|
||
| ^3Au | 3 | 1.2307583 | 33.49064 | 270120.219 | 2.25 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -106.8242530008
|
||
2 ^1Ag -106.7412803854
|
||
3 ^1Ag -106.6200492238
|
||
1 ^3Ag -106.9234154438
|
||
2 ^3Ag -106.7571429996
|
||
3 ^3Ag -106.7031826120
|
||
1 ^1B3u -107.0417033789
|
||
2 ^1B3u -106.8079001701
|
||
3 ^1B3u -106.5080357728
|
||
1 ^3B3u -107.1438739704
|
||
2 ^3B3u -106.8354508430
|
||
3 ^3B3u -106.5256854091
|
||
1 ^1B2u -107.0417033789
|
||
2 ^1B2u -106.8079001701
|
||
3 ^1B2u -106.5080357728
|
||
1 ^3B2u -107.1438739704
|
||
2 ^3B2u -106.8354508430
|
||
3 ^3B2u -106.5256854091
|
||
1 ^1B1g -106.5781200080
|
||
2 ^1B1g -106.5743727252
|
||
3 ^1B1g -106.4762530384
|
||
1 ^3B1g -106.5995352356
|
||
2 ^3B1g -106.5728214581
|
||
3 ^3B1g -106.5038429442
|
||
1 ^1B1u -106.8527222967
|
||
2 ^1B1u -106.8490419424
|
||
3 ^1B1u -106.7558159514
|
||
1 ^3B1u -106.9388045483
|
||
2 ^3B1u -106.9097299925
|
||
3 ^3B1u -106.8900851848
|
||
1 ^1B2g -107.0745362869
|
||
2 ^1B2g -106.8197836006
|
||
3 ^1B2g -106.5711854909
|
||
1 ^3B2g -107.1369609879
|
||
2 ^3B2g -106.8331955242
|
||
3 ^3B2g -106.5851017761
|
||
1 ^1B3g -107.0745362869
|
||
2 ^1B3g -106.8197836006
|
||
3 ^1B3g -106.5711854909
|
||
1 ^3B3g -107.1369609879
|
||
2 ^3B3g -106.8331955242
|
||
3 ^3B3g -106.5851017761
|
||
1 ^1Au -106.8554115717
|
||
2 ^1Au -106.8527222974
|
||
3 ^1Au -106.3158976838
|
||
1 ^3Au -106.8900855260
|
||
2 ^3Au -106.8617429129
|
||
3 ^3Au -106.4814179602
|
||
|
||
|
||
Total SCF energy: -107.4802994118
|
||
Total RSTAR energy: -107.7121762471
|
||
Total CC3 energy: -107.7166253803
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8884511 | 24.17598 | 194992.474 | 95.49 |
|
||
| ^1Ag | 2 | 0.9714224 | 26.43375 | 213202.577 | 94.54 |
|
||
| ^1Ag | 3 | 1.0914115 | 29.69882 | 239537.133 | 94.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7896006 | 21.48612 | 173297.293 | 99.33 |
|
||
| ^3Ag | 2 | 0.9560080 | 26.01430 | 209819.493 | 98.21 |
|
||
| ^3Ag | 3 | 1.0090283 | 27.45706 | 221456.119 | 98.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6708729 | 18.25538 | 147239.581 | 95.06 |
|
||
| ^1B3u | 2 | 0.9049550 | 24.62508 | 198614.654 | 95.45 |
|
||
| ^1B3u | 3 | 1.2019981 | 32.70803 | 263808.086 | 94.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5692202 | 15.48927 | 124929.391 | 99.08 |
|
||
| ^3B3u | 2 | 0.8775128 | 23.87834 | 192591.792 | 98.77 |
|
||
| ^3B3u | 3 | 1.1848371 | 32.24106 | 260041.684 | 98.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6708729 | 18.25538 | 147239.581 | 95.06 |
|
||
| ^1B2u | 2 | 0.9049550 | 24.62508 | 198614.654 | 95.45 |
|
||
| ^1B2u | 3 | 1.2019981 | 32.70803 | 263808.086 | 94.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5692202 | 15.48927 | 124929.391 | 99.08 |
|
||
| ^3B2u | 2 | 0.8775128 | 23.87834 | 192591.792 | 98.77 |
|
||
| ^3B2u | 3 | 1.1848371 | 32.24106 | 260041.684 | 98.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.1324663 | 30.81597 | 248547.611 | 96.23 |
|
||
| ^1B1g | 2 | 1.1363088 | 30.92054 | 249390.963 | 96.08 |
|
||
| ^1B1g | 3 | 1.1658149 | 31.72344 | 255866.799 | 0.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.1113428 | 30.24117 | 243911.540 | 98.96 |
|
||
| ^3B1g | 2 | 1.1373486 | 30.94883 | 249619.167 | 61.36 |
|
||
| ^3B1g | 3 | 1.1379224 | 30.96444 | 249745.095 | 87.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.8578737 | 23.34393 | 188281.512 | 96.05 |
|
||
| ^1B1u | 2 | 0.8631041 | 23.48626 | 189429.460 | 95.29 |
|
||
| ^1B1u | 3 | 0.9561495 | 26.01815 | 209850.566 | 95.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.7743902 | 21.07223 | 169958.999 | 99.44 |
|
||
| ^3B1u | 2 | 0.8023963 | 21.83431 | 176105.633 | 99.16 |
|
||
| ^3B1u | 3 | 0.8222364 | 22.37419 | 180460.029 | 99.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6385738 | 17.37648 | 140150.744 | 95.41 |
|
||
| ^1B2g | 2 | 0.8932341 | 24.30614 | 196042.213 | 95.60 |
|
||
| ^1B2g | 3 | 1.1389981 | 30.99372 | 249981.194 | 94.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5759069 | 15.67122 | 126396.955 | 99.02 |
|
||
| ^3B2g | 2 | 0.8798141 | 23.94096 | 193096.869 | 98.87 |
|
||
| ^3B2g | 3 | 1.1257330 | 30.63275 | 247069.824 | 98.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6385738 | 17.37648 | 140150.744 | 95.41 |
|
||
| ^1B3g | 2 | 0.8932341 | 24.30614 | 196042.213 | 95.60 |
|
||
| ^1B3g | 3 | 1.1389981 | 30.99372 | 249981.194 | 94.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5759069 | 15.67122 | 126396.955 | 99.02 |
|
||
| ^3B3g | 2 | 0.8798141 | 23.94096 | 193096.869 | 98.87 |
|
||
| ^3B3g | 3 | 1.1257330 | 30.63275 | 247069.824 | 98.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.8562608 | 23.30004 | 187927.527 | 97.59 |
|
||
| ^1Au | 2 | 0.8578751 | 23.34397 | 188281.826 | 96.05 |
|
||
| ^1Au | 3 | 1.3143317 | 35.76479 | 288462.465 | 0.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.8222216 | 22.37379 | 180456.774 | 99.33 |
|
||
| ^3Au | 2 | 0.8486008 | 23.09160 | 186246.341 | 98.79 |
|
||
| ^3Au | 3 | 1.1616918 | 31.61124 | 254961.871 | 1.70 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -106.8281742876
|
||
2 ^1Ag -106.7452029558
|
||
3 ^1Ag -106.6252138869
|
||
1 ^3Ag -106.9270248088
|
||
2 ^3Ag -106.7606174194
|
||
3 ^3Ag -106.7075970513
|
||
1 ^1B3u -107.0457524789
|
||
2 ^1B3u -106.8116704238
|
||
3 ^1B3u -106.5146272872
|
||
1 ^3B3u -107.1474051862
|
||
2 ^3B3u -106.8391125995
|
||
3 ^3B3u -106.5317882753
|
||
1 ^1B2u -107.0457524789
|
||
2 ^1B2u -106.8116704238
|
||
3 ^1B2u -106.5146272872
|
||
1 ^3B2u -107.1474051862
|
||
2 ^3B2u -106.8391125995
|
||
3 ^3B2u -106.5317882753
|
||
1 ^1B1g -106.5841591292
|
||
2 ^1B1g -106.5803165344
|
||
3 ^1B1g -106.5508104529
|
||
1 ^3B1g -106.6052826212
|
||
2 ^3B1g -106.5792767578
|
||
3 ^3B1g -106.5787029883
|
||
1 ^1B1u -106.8587516806
|
||
2 ^1B1u -106.8535212475
|
||
3 ^1B1u -106.7604758394
|
||
1 ^3B1u -106.9422351923
|
||
2 ^3B1u -106.9142290685
|
||
3 ^3B1u -106.8943889812
|
||
1 ^1B2g -107.0780516003
|
||
2 ^1B2g -106.8233913252
|
||
3 ^1B2g -106.5776272450
|
||
1 ^3B2g -107.1407184746
|
||
2 ^3B2g -106.8368113029
|
||
3 ^3B2g -106.5908924198
|
||
1 ^1B3g -107.0780516003
|
||
2 ^1B3g -106.8233913252
|
||
3 ^1B3g -106.5776272450
|
||
1 ^3B3g -107.1407184746
|
||
2 ^3B3g -106.8368113029
|
||
3 ^3B3g -106.5908924198
|
||
1 ^1Au -106.8603645564
|
||
2 ^1Au -106.8587502520
|
||
3 ^1Au -106.4022936709
|
||
1 ^3Au -106.8944038132
|
||
2 ^3Au -106.8680246052
|
||
3 ^3Au -106.5549336066
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 822.895 155.105
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:05:34 2019
|
||
Host name : nazare077.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 13 minutes 43 seconds
|
||
Total wall time used in DALTON: 2 minutes 35 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:05:34 2019
|
||
Host name : nazare077.cluster
|