16377 lines
670 KiB
Plaintext
16377 lines
670 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 Jan 22 20:17:46 2020
|
||
Host name : nazare049.cluster
|
||
|
||
* Work memory size : 1280000000 = 9.537 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-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-pVQZ
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
AtomTypes=1 Charge=0 Cartesian
|
||
Charge=9.0 Atoms=2
|
||
F 0.0000000 0.0000000000 0.000
|
||
F 0.00000000 0.0000000000 3.500
|
||
|
||
|
||
*******************************************************************
|
||
*********** 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: 9.00000
|
||
Number of symmetry independent centers: 2
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 9 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
||
@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
||
Symmetry class found: D(oo,h)
|
||
|
||
Symmetry Independent Centres
|
||
----------------------------
|
||
9 : 0.00000000 0.00000000 1.75000000 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
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
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-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 166 140
|
||
----------------------------------------------------------------------
|
||
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
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.7500000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.7500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 F x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 F y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 F z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 F x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 F y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
F _1 F _2
|
||
------ ------
|
||
F _1: 0.000000
|
||
F _2: 1.852120 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 32.585580 0.000000 1.000000 0.000000
|
||
IC 32.585580 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 15509.28 MHz ( 0.517334 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 23.142857142857 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F s 7 + 8
|
||
5 F s 9 + 10
|
||
6 F pz 15 - 16
|
||
7 F pz 21 - 22
|
||
8 F pz 27 - 28
|
||
9 F pz 33 - 34
|
||
10 F dxx 35 + 36
|
||
11 F dyy 41 + 42
|
||
12 F dzz 45 + 46
|
||
13 F dxx 47 + 48
|
||
14 F dyy 53 + 54
|
||
15 F dzz 57 + 58
|
||
16 F dxx 59 + 60
|
||
17 F dyy 65 + 66
|
||
18 F dzz 69 + 70
|
||
19 F fxxz 75 - 76
|
||
20 F fyyz 85 - 86
|
||
21 F fzzz 89 - 90
|
||
22 F fxxz 95 - 96
|
||
23 F fyyz 105 - 106
|
||
24 F fzzz 109 - 110
|
||
25 F g500 111 + 112
|
||
26 F g500 117 + 118
|
||
27 F g500 121 + 122
|
||
28 F g500 131 + 132
|
||
29 F g500 135 + 136
|
||
30 F g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 F px 11 + 12
|
||
32 F px 17 + 18
|
||
33 F px 23 + 24
|
||
34 F px 29 + 30
|
||
35 F dxz 39 - 40
|
||
36 F dxz 51 - 52
|
||
37 F dxz 63 - 64
|
||
38 F fxxx 71 + 72
|
||
39 F fxyy 77 + 78
|
||
40 F fxzz 81 + 82
|
||
41 F fxxx 91 + 92
|
||
42 F fxyy 97 + 98
|
||
43 F fxzz 101 + 102
|
||
44 F g500 115 - 116
|
||
45 F g500 125 - 126
|
||
46 F g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 F py 13 + 14
|
||
48 F py 19 + 20
|
||
49 F py 25 + 26
|
||
50 F py 31 + 32
|
||
51 F dyz 43 - 44
|
||
52 F dyz 55 - 56
|
||
53 F dyz 67 - 68
|
||
54 F fxxy 73 + 74
|
||
55 F fyyy 83 + 84
|
||
56 F fyzz 87 + 88
|
||
57 F fxxy 93 + 94
|
||
58 F fyyy 103 + 104
|
||
59 F fyzz 107 + 108
|
||
60 F g500 119 - 120
|
||
61 F g500 133 - 134
|
||
62 F g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 F dxy 37 + 38
|
||
64 F dxy 49 + 50
|
||
65 F dxy 61 + 62
|
||
66 F fxyz 79 - 80
|
||
67 F fxyz 99 - 100
|
||
68 F g500 113 + 114
|
||
69 F g500 123 + 124
|
||
70 F g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 F s 1 - 2
|
||
72 F s 3 - 4
|
||
73 F s 5 - 6
|
||
74 F s 7 - 8
|
||
75 F s 9 - 10
|
||
76 F pz 15 + 16
|
||
77 F pz 21 + 22
|
||
78 F pz 27 + 28
|
||
79 F pz 33 + 34
|
||
80 F dxx 35 - 36
|
||
81 F dyy 41 - 42
|
||
82 F dzz 45 - 46
|
||
83 F dxx 47 - 48
|
||
84 F dyy 53 - 54
|
||
85 F dzz 57 - 58
|
||
86 F dxx 59 - 60
|
||
87 F dyy 65 - 66
|
||
88 F dzz 69 - 70
|
||
89 F fxxz 75 + 76
|
||
90 F fyyz 85 + 86
|
||
91 F fzzz 89 + 90
|
||
92 F fxxz 95 + 96
|
||
93 F fyyz 105 + 106
|
||
94 F fzzz 109 + 110
|
||
95 F g500 111 - 112
|
||
96 F g500 117 - 118
|
||
97 F g500 121 - 122
|
||
98 F g500 131 - 132
|
||
99 F g500 135 - 136
|
||
100 F g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 F px 11 - 12
|
||
102 F px 17 - 18
|
||
103 F px 23 - 24
|
||
104 F px 29 - 30
|
||
105 F dxz 39 + 40
|
||
106 F dxz 51 + 52
|
||
107 F dxz 63 + 64
|
||
108 F fxxx 71 - 72
|
||
109 F fxyy 77 - 78
|
||
110 F fxzz 81 - 82
|
||
111 F fxxx 91 - 92
|
||
112 F fxyy 97 - 98
|
||
113 F fxzz 101 - 102
|
||
114 F g500 115 + 116
|
||
115 F g500 125 + 126
|
||
116 F g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 F py 13 - 14
|
||
118 F py 19 - 20
|
||
119 F py 25 - 26
|
||
120 F py 31 - 32
|
||
121 F dyz 43 + 44
|
||
122 F dyz 55 + 56
|
||
123 F dyz 67 + 68
|
||
124 F fxxy 73 - 74
|
||
125 F fyyy 83 - 84
|
||
126 F fyzz 87 - 88
|
||
127 F fxxy 93 - 94
|
||
128 F fyyy 103 - 104
|
||
129 F fyzz 107 - 108
|
||
130 F g500 119 + 120
|
||
131 F g500 133 + 134
|
||
132 F g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 F dxy 37 - 38
|
||
134 F dxy 49 - 50
|
||
135 F dxy 61 - 62
|
||
136 F fxyz 79 + 80
|
||
137 F fxyz 99 + 100
|
||
138 F g500 113 - 114
|
||
139 F g500 123 - 124
|
||
140 F g500 127 - 128
|
||
|
||
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: 6230657 ( 12.8% )
|
||
HERMIT - Megabytes written: 71.348
|
||
|
||
Time used in TWOINT is 2.26 seconds
|
||
Total CPU time used in HERMIT: 2.45 seconds
|
||
Total wall time used in HERMIT: 0.62 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
|
||
-26.383723 -1.642927 -0.793667
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.761246
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.761246
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.382471 -1.526705 -0.640908
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.698754
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.698754
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:17:47 2020
|
||
Host name : nazare049.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 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 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 140 | 30 16 16 8 30 16 16 8
|
||
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.23 seconds
|
||
WALL time used in FORMSUP is 0.21 seconds
|
||
@ 1 -198.608538527 1.56D+00 -1.99D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002079
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.659350686 2.41D-01 -5.08D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002508
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.662019170 4.85D-02 -2.67D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002502
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.662234105 1.36D-02 -2.15D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002364
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.662245875 2.10D-03 -1.18D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002397
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.662246140 6.89D-04 -2.64D-07 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002376
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.662246158 1.05D-04 -1.79D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002383
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.662246158 1.11D-05 -5.05D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002383
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.662246158 1.33D-06 -1.15D-11 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002383
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -198.662246158 3.07D-07 5.40D-13 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -198.662246158027 3.07D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 3 1 1 0 2 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -26.45159580 -1.64853867 -0.62035527 0.44644050 0.68313333
|
||
1.48909042 1.51863784 1.99180376 2.13288422 4.23935329
|
||
4.38632401 5.06072617 5.19632786 5.20342541 5.68530586
|
||
11.01359008 11.82029292 11.84841400 11.91649147 14.26462723
|
||
14.88066539 14.92433504 15.06585835
|
||
|
||
2 B3u -0.76331047 0.53709361 1.36951220 2.07421043 4.22161650
|
||
4.48719316 5.13157114 5.17559825 11.82437771 11.87872442
|
||
14.30115994 14.79596011 14.97875553 15.14918196 31.17985165
|
||
33.84531241
|
||
|
||
3 B2u -0.76331047 0.53709361 1.36951220 2.07421043 4.22161650
|
||
4.48719316 5.13157114 5.17559825 11.82437771 11.87872442
|
||
14.30115994 14.79596011 14.97875553 15.14918196 31.17985165
|
||
33.84531241
|
||
|
||
4 B1g 1.51863784 4.38632401 5.20342541 11.84841400 11.91649147
|
||
14.88066539 15.06585835 31.21613367
|
||
|
||
5 B1u -26.45148830 -1.57067219 -0.12233149 0.51140046 0.85258659
|
||
1.63056638 2.01107865 2.26677693 2.80884241 4.54544696
|
||
4.81853061 5.09596668 5.28682666 5.48538046 6.65028681
|
||
11.29988229 11.85729326 11.91652672 11.98572679 14.27325024
|
||
14.90113170 14.91467865
|
||
|
||
6 B2g -0.71922773 0.64954073 1.90357859 2.20027901 4.50202115
|
||
4.69403480 5.21114675 5.61169388 11.87319308 11.87960342
|
||
14.30284930 14.88250653 15.15649720 15.38891200 31.42860192
|
||
33.99740887
|
||
|
||
7 B3g -0.71922773 0.64954073 1.90357859 2.20027901 4.50202115
|
||
4.69403480 5.21114675 5.61169388 11.87319308 11.87960342
|
||
14.30284930 14.88250653 15.15649720 15.38891200 31.42860192
|
||
33.99740887
|
||
|
||
8 Au 1.63056638 4.54544696 5.28682666 11.85729326 11.91652672
|
||
14.90113170 15.15467515 31.30466967
|
||
|
||
E(LUMO) : -0.12233149 au (symmetry 5)
|
||
- E(HOMO) : -0.62035527 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.49802378 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.575 0.300
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.662246158027
|
||
@ Nuclear repulsion: 23.142857142857
|
||
@ Electronic energy: -221.805103300884
|
||
|
||
@ Final gradient norm: 0.000000306645
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:17:47 2020
|
||
Host name : nazare049.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7082 -0.0045 0.0008 0.0876 -0.0192 0.0580 0.0000
|
||
2 F :s 0.0038 0.6787 0.0854 0.0461 -0.0129 0.4428 0.0000
|
||
3 F :s -0.0001 0.0074 0.0018 -0.8622 0.1825 -0.5016 -0.0000
|
||
4 F :s -0.0013 -0.0033 0.0079 0.0460 -0.0190 0.5359 0.0000
|
||
5 F :s -0.0017 -0.0128 0.0138 3.1403 -0.4217 0.7884 0.0000
|
||
6 F :pz -0.0027 -0.0226 0.6212 -0.0335 -0.3260 -0.3341 0.0000
|
||
7 F :pz 0.0014 0.0036 -0.0127 0.1009 0.5981 -0.1490 -0.0000
|
||
8 F :pz 0.0017 -0.0136 0.0345 -0.4620 -2.8513 0.5640 0.0000
|
||
9 F :pz 0.0006 0.0023 0.0312 0.2801 1.2462 0.1315 -0.0000
|
||
10 F :dxx -0.0006 0.0017 0.0006 -0.0319 0.0061 -0.0150 -0.0034
|
||
11 F :dyy -0.0006 0.0017 0.0006 -0.0319 0.0061 -0.0150 0.0034
|
||
12 F :dzz -0.0001 0.0009 -0.0006 -0.0324 0.0096 -0.0232 -0.0000
|
||
13 F :dxx 0.0014 -0.0017 0.0005 -0.0594 0.0125 -0.0228 -0.0295
|
||
14 F :dyy 0.0014 -0.0017 0.0005 -0.0594 0.0125 -0.0228 0.0295
|
||
15 F :dzz -0.0008 0.0014 -0.0019 -0.0585 0.0100 -0.0598 0.0000
|
||
16 F :dxx 0.0001 0.0023 0.0031 -0.5657 0.0993 -0.1407 -0.3683
|
||
17 F :dyy 0.0001 0.0023 0.0031 -0.5657 0.0993 -0.1407 0.3683
|
||
18 F :dzz 0.0001 0.0049 -0.0135 -0.5806 0.1754 -0.6098 -0.0000
|
||
19 F :fxxz -0.0001 -0.0001 0.0002 0.0021 0.0155 -0.0032 -0.0008
|
||
20 F :fyyz -0.0001 -0.0001 0.0002 0.0021 0.0155 -0.0032 0.0008
|
||
21 F :fzzz -0.0001 -0.0001 0.0008 0.0026 0.0126 -0.0005 0.0000
|
||
22 F :fxxz -0.0001 0.0018 -0.0039 0.0508 0.2855 -0.0515 0.0057
|
||
23 F :fyyz -0.0001 0.0018 -0.0039 0.0508 0.2855 -0.0515 -0.0057
|
||
24 F :fzzz -0.0001 0.0006 -0.0001 0.0491 0.2921 -0.0603 -0.0000
|
||
25 F :g500 -0.0002 0.0004 0.0001 -0.0105 0.0022 -0.0081 0.0080
|
||
26 F :g500 -0.0003 0.0008 0.0001 -0.0209 0.0044 -0.0163 0.0000
|
||
27 F :g500 -0.0001 0.0004 0.0001 -0.0214 0.0057 -0.0103 0.0073
|
||
28 F :g500 -0.0002 0.0004 0.0001 -0.0105 0.0022 -0.0081 -0.0080
|
||
29 F :g500 -0.0001 0.0004 0.0001 -0.0214 0.0057 -0.0103 -0.0073
|
||
30 F :g500 0.0000 0.0001 -0.0001 -0.0105 0.0024 -0.0020 -0.0000
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s -0.2289 -0.0032 0.0999 0.0000 0.3931 -0.1123
|
||
2 F :s -1.3226 -0.0236 0.3540 0.0000 0.8546 -0.3006
|
||
3 F :s 2.2149 0.0160 -0.8774 -0.0000 -5.2897 1.3917
|
||
4 F :s -2.3439 0.0781 1.1967 0.0000 8.5290 -2.1666
|
||
5 F :s -3.4945 -0.0279 0.7167 0.0000 2.7826 -0.7538
|
||
6 F :pz -0.0903 0.7033 -0.0960 0.0000 -0.2318 -0.3785
|
||
7 F :pz -0.1171 1.6348 -0.3569 -0.0000 0.4444 1.1105
|
||
8 F :pz 0.4127 -7.1244 2.3958 -0.0000 -2.2681 -6.1947
|
||
9 F :pz 0.0383 0.8722 -0.3017 -0.0000 0.2434 0.6906
|
||
10 F :dxx 0.0748 0.0004 -0.0338 -0.0032 -0.1612 0.0157
|
||
11 F :dyy 0.0748 0.0004 -0.0338 0.0032 -0.1612 0.0157
|
||
12 F :dzz 0.0755 0.0042 -0.0428 -0.0000 -0.1747 0.1090
|
||
13 F :dxx 0.1697 0.0136 -0.0749 -0.0049 -0.3931 0.1073
|
||
14 F :dyy 0.1697 0.0136 -0.0749 0.0049 -0.3931 0.1073
|
||
15 F :dzz 0.1324 -0.0313 -0.0171 -0.0000 -0.3922 0.0816
|
||
16 F :dxx 1.3149 0.1258 -0.2992 0.0015 -1.4052 0.5012
|
||
17 F :dyy 1.3149 0.1258 -0.2992 -0.0015 -1.4052 0.5012
|
||
18 F :dzz 1.0680 -0.1630 -0.3218 -0.0000 -1.3450 0.1635
|
||
19 F :fxxz -0.0009 0.0331 -0.0530 0.0344 0.0222 0.0648
|
||
20 F :fyyz -0.0009 0.0331 -0.0530 -0.0344 0.0222 0.0648
|
||
21 F :fzzz -0.0018 0.0315 -0.0066 0.0000 0.0226 0.0619
|
||
22 F :fxxz -0.0507 0.7576 -0.0158 -0.3666 0.3360 0.9049
|
||
23 F :fyyz -0.0507 0.7576 -0.0158 0.3666 0.3360 0.9049
|
||
24 F :fzzz -0.0501 0.7618 -0.4860 0.0000 0.3442 0.8862
|
||
25 F :g500 0.0240 -0.0025 -0.0119 -0.0024 -0.0566 -0.0028
|
||
26 F :g500 0.0481 -0.0050 -0.0238 -0.0000 -0.1131 -0.0056
|
||
27 F :g500 0.0554 0.0062 -0.0293 -0.0014 -0.1224 0.0562
|
||
28 F :g500 0.0240 -0.0025 -0.0119 0.0024 -0.0566 -0.0028
|
||
29 F :g500 0.0554 0.0062 -0.0293 0.0014 -0.1224 0.0562
|
||
30 F :g500 0.0300 0.0062 -0.0121 0.0000 -0.0641 0.0552
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7052 -0.3495 0.0669 -0.6960 -0.0736 -0.0000 0.5834
|
||
2 F :px -0.0039 0.4860 0.1866 -1.6379 -0.0686 -0.0000 -1.2625
|
||
3 F :px -0.0050 -2.3044 -0.8116 7.0721 0.1310 0.0000 6.8128
|
||
4 F :px -0.0097 1.1192 0.1790 -0.7072 -0.0144 -0.0000 -0.6784
|
||
5 F :dxz -0.0005 -0.0005 0.0051 0.0014 -0.0180 -0.0000 -0.0417
|
||
6 F :dxz -0.0015 -0.0012 0.0569 0.0104 0.0088 -0.0000 -0.0052
|
||
7 F :dxz -0.0040 0.0077 0.6871 0.0773 -0.0284 0.0000 0.1362
|
||
8 F :fxxx 0.0001 0.0119 0.0031 -0.0315 -0.0079 0.0137 -0.0718
|
||
9 F :fxyy 0.0001 0.0119 0.0031 -0.0315 -0.0079 -0.0411 -0.0718
|
||
10 F :fxzz 0.0007 0.0119 0.0053 -0.0349 0.0477 -0.0000 -0.0675
|
||
11 F :fxxx -0.0005 0.2411 0.0900 -0.7694 0.1179 -0.1507 -1.0094
|
||
12 F :fxyy -0.0005 0.2411 0.0900 -0.7694 0.1179 0.4521 -1.0094
|
||
13 F :fxzz 0.0023 0.2378 0.0717 -0.7488 -0.4459 -0.0000 -1.0463
|
||
14 F :g500 0.0001 -0.0004 -0.0155 -0.0015 -0.0121 0.0002 -0.0267
|
||
15 F :g500 0.0001 -0.0004 -0.0155 -0.0015 -0.0121 -0.0005 -0.0267
|
||
16 F :g500 -0.0000 -0.0003 -0.0140 -0.0020 -0.0086 0.0000 -0.0279
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :px -0.1813 -0.0971 0.0000 5.3354
|
||
2 F :px 0.3370 0.1110 -0.0000 -2.5344
|
||
3 F :px -1.7582 -0.1351 -0.0000 -5.8713
|
||
4 F :px 0.2112 0.0478 -0.0000 -1.0791
|
||
5 F :dxz -0.1423 0.0008 0.0000 -0.0017
|
||
6 F :dxz -0.0361 -0.0464 -0.0000 -0.0586
|
||
7 F :dxz 0.4308 0.0154 -0.0000 -0.0083
|
||
8 F :fxxx 0.0193 -0.0002 0.0004 0.0437
|
||
9 F :fxyy 0.0193 -0.0002 -0.0011 0.0437
|
||
10 F :fxzz 0.0127 -0.0082 0.0000 0.0511
|
||
11 F :fxxx 0.2463 0.0215 -0.0004 0.5703
|
||
12 F :fxyy 0.2463 0.0215 0.0011 0.5703
|
||
13 F :fxzz 0.3421 0.0157 0.0000 0.5755
|
||
14 F :g500 -0.0916 0.1685 -0.1443 0.0109
|
||
15 F :g500 -0.0916 0.1685 0.4330 0.0109
|
||
16 F :g500 -0.0921 -0.2132 -0.0000 0.0039
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7052 -0.3495 0.0669 -0.6960 -0.0736 -0.0000 0.5834
|
||
2 F :py -0.0039 0.4860 0.1866 -1.6379 -0.0686 0.0000 -1.2625
|
||
3 F :py -0.0050 -2.3044 -0.8116 7.0721 0.1310 0.0000 6.8128
|
||
4 F :py -0.0097 1.1192 0.1790 -0.7072 -0.0144 -0.0000 -0.6784
|
||
5 F :dyz -0.0005 -0.0005 0.0051 0.0014 -0.0180 0.0000 -0.0417
|
||
6 F :dyz -0.0015 -0.0012 0.0569 0.0104 0.0088 -0.0000 -0.0052
|
||
7 F :dyz -0.0040 0.0077 0.6871 0.0773 -0.0284 0.0000 0.1362
|
||
8 F :fxxy 0.0001 0.0119 0.0031 -0.0315 -0.0079 -0.0411 -0.0718
|
||
9 F :fyyy 0.0001 0.0119 0.0031 -0.0315 -0.0079 0.0137 -0.0718
|
||
10 F :fyzz 0.0007 0.0119 0.0053 -0.0349 0.0477 -0.0000 -0.0675
|
||
11 F :fxxy -0.0005 0.2411 0.0900 -0.7694 0.1179 0.4521 -1.0094
|
||
12 F :fyyy -0.0005 0.2411 0.0900 -0.7694 0.1179 -0.1507 -1.0094
|
||
13 F :fyzz 0.0023 0.2378 0.0717 -0.7488 -0.4459 -0.0000 -1.0463
|
||
14 F :g500 0.0001 -0.0004 -0.0155 -0.0015 -0.0121 -0.0005 -0.0267
|
||
15 F :g500 0.0001 -0.0004 -0.0155 -0.0015 -0.0121 0.0002 -0.0267
|
||
16 F :g500 -0.0000 -0.0003 -0.0140 -0.0020 -0.0086 0.0000 -0.0279
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :py -0.1813 -0.0971 0.0000 5.3354
|
||
2 F :py 0.3370 0.1110 -0.0000 -2.5344
|
||
3 F :py -1.7582 -0.1351 -0.0000 -5.8713
|
||
4 F :py 0.2112 0.0478 -0.0000 -1.0791
|
||
5 F :dyz -0.1423 0.0008 0.0000 -0.0017
|
||
6 F :dyz -0.0361 -0.0464 -0.0000 -0.0586
|
||
7 F :dyz 0.4308 0.0154 -0.0000 -0.0083
|
||
8 F :fxxy 0.0193 -0.0002 -0.0011 0.0437
|
||
9 F :fyyy 0.0193 -0.0002 0.0004 0.0437
|
||
10 F :fyzz 0.0127 -0.0082 0.0000 0.0511
|
||
11 F :fxxy 0.2463 0.0215 0.0011 0.5703
|
||
12 F :fyyy 0.2463 0.0215 -0.0004 0.5703
|
||
13 F :fyzz 0.3421 0.0157 0.0000 0.5755
|
||
14 F :g500 -0.0916 0.1685 0.4330 0.0109
|
||
15 F :g500 -0.0916 0.1685 -0.1443 0.0109
|
||
16 F :g500 -0.0921 -0.2132 0.0000 0.0039
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :dxy 0.0067 -0.0063 -0.1491 0.0025 -0.0000 -0.1817 0.0194
|
||
2 F :dxy 0.0591 -0.0099 -0.0398 -0.0020 0.0000 4.0108 -0.2663
|
||
3 F :dxy 0.7366 0.0029 0.4886 -0.0049 0.0000 0.1123 -0.0160
|
||
4 F :fxyz 0.0017 0.0688 -0.0020 0.0014 -0.0000 0.0462 0.8129
|
||
5 F :fxyz -0.0114 -0.7333 0.0496 0.0038 0.0000 -0.0162 -0.3463
|
||
6 F :g500 -0.0159 -0.0048 -0.0968 -0.0770 -0.2041 -0.5077 0.0342
|
||
7 F :g500 -0.0159 -0.0048 -0.0968 -0.0770 0.2041 -0.5077 0.0342
|
||
8 F :g500 -0.0145 -0.0028 -0.0979 0.4631 0.0000 -0.5096 0.0326
|
||
|
||
Orbital 8
|
||
1 F :dxy -3.7869
|
||
2 F :dxy 15.3360
|
||
3 F :dxy -0.4399
|
||
6 F :g500 -1.6361
|
||
7 F :g500 -1.6361
|
||
8 F :g500 -1.6347
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7082 -0.0044 0.0018 0.0571 0.0725 -0.0000 -0.1550
|
||
2 F :s 0.0037 0.7030 -0.1002 0.0292 0.0993 -0.0000 -0.9276
|
||
3 F :s -0.0001 0.0106 -0.0185 -0.5570 -0.8829 -0.0000 1.4804
|
||
4 F :s -0.0014 -0.0041 0.0112 0.0843 -0.5948 0.0000 -1.8155
|
||
5 F :s -0.0016 -0.0088 -0.0268 1.8040 5.2818 0.0000 -1.7640
|
||
6 F :pz -0.0026 0.0418 0.6951 -0.2961 0.1787 0.0000 -0.4421
|
||
7 F :pz 0.0014 -0.0008 0.0237 0.3962 -0.5004 -0.0000 -1.0727
|
||
8 F :pz 0.0015 -0.0032 -0.1127 -1.8351 2.1471 -0.0000 4.5796
|
||
9 F :pz 0.0006 -0.0037 0.1763 1.0859 -2.0760 0.0000 -0.7787
|
||
10 F :dxx -0.0006 0.0021 -0.0011 -0.0210 -0.0267 -0.0033 0.0495
|
||
11 F :dyy -0.0006 0.0021 -0.0011 -0.0210 -0.0267 0.0033 0.0495
|
||
12 F :dzz -0.0001 0.0007 -0.0005 -0.0211 -0.0285 -0.0000 0.0519
|
||
13 F :dxx 0.0014 -0.0013 -0.0012 -0.0379 -0.0604 -0.0334 0.0967
|
||
14 F :dyy 0.0014 -0.0013 -0.0012 -0.0379 -0.0604 0.0334 0.0967
|
||
15 F :dzz -0.0009 0.0009 -0.0014 -0.0378 -0.0734 -0.0000 0.1223
|
||
16 F :dxx 0.0001 0.0041 -0.0096 -0.3464 -0.7234 -0.3762 0.6858
|
||
17 F :dyy 0.0001 0.0041 -0.0096 -0.3464 -0.7234 0.3762 0.6858
|
||
18 F :dzz 0.0001 0.0010 -0.0029 -0.3769 -0.7013 -0.0000 0.9888
|
||
19 F :fxxz -0.0000 0.0000 0.0007 0.0087 -0.0071 0.0009 -0.0187
|
||
20 F :fyyz -0.0000 0.0000 0.0007 0.0087 -0.0071 -0.0009 -0.0187
|
||
21 F :fzzz -0.0000 0.0001 0.0014 0.0085 -0.0071 -0.0000 -0.0210
|
||
22 F :fxxz -0.0001 0.0001 0.0133 0.1902 -0.2165 -0.0049 -0.5011
|
||
23 F :fyyz -0.0001 0.0001 0.0133 0.1902 -0.2165 0.0049 -0.5011
|
||
24 F :fzzz -0.0001 0.0005 0.0138 0.1894 -0.2177 -0.0000 -0.4895
|
||
25 F :g500 -0.0002 0.0004 -0.0003 -0.0071 -0.0094 0.0077 0.0194
|
||
26 F :g500 -0.0003 0.0009 -0.0006 -0.0142 -0.0188 -0.0000 0.0388
|
||
27 F :g500 -0.0001 0.0006 -0.0005 -0.0138 -0.0180 0.0076 0.0335
|
||
28 F :g500 -0.0002 0.0004 -0.0003 -0.0071 -0.0094 -0.0077 0.0194
|
||
29 F :g500 -0.0001 0.0006 -0.0005 -0.0138 -0.0180 -0.0076 0.0335
|
||
30 F :g500 0.0000 0.0001 -0.0000 -0.0064 -0.0098 -0.0000 0.0138
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s -0.1666 -0.0601 0.0000 0.0935 -0.2978
|
||
2 F :s -0.9465 -0.4175 0.0000 0.0848 -0.6408
|
||
3 F :s 1.9135 0.8041 -0.0000 -1.6612 4.0852
|
||
4 F :s -0.9028 -1.1898 0.0000 2.8328 -6.5079
|
||
5 F :s -6.1676 -0.7803 0.0000 0.7083 -2.3771
|
||
6 F :pz 0.1352 0.4358 0.0000 0.4342 0.4300
|
||
7 F :pz 0.7415 1.6591 -0.0000 -0.6137 -0.9174
|
||
8 F :pz -2.9512 -6.5191 0.0000 2.8523 4.8528
|
||
9 F :pz 1.6726 0.3281 -0.0000 -0.2472 -0.4482
|
||
10 F :dxx 0.0577 0.0212 -0.0052 -0.0689 0.1318
|
||
11 F :dyy 0.0577 0.0212 0.0052 -0.0689 0.1318
|
||
12 F :dzz 0.0516 0.0152 -0.0000 0.0061 0.1151
|
||
13 F :dxx 0.1629 0.0316 -0.0049 -0.1100 0.3067
|
||
14 F :dyy 0.1629 0.0316 0.0049 -0.1100 0.3067
|
||
15 F :dzz 0.1024 0.1270 -0.0000 -0.1690 0.3000
|
||
16 F :dxx 1.5081 0.2249 0.0105 -0.3218 1.0857
|
||
17 F :dyy 1.5081 0.2249 -0.0105 -0.3218 1.0857
|
||
18 F :dzz 0.8838 0.8948 -0.0000 -0.5640 1.1151
|
||
19 F :fxxz 0.0063 0.0235 -0.0321 -0.0362 -0.0482
|
||
20 F :fyyz 0.0063 0.0235 0.0321 -0.0362 -0.0482
|
||
21 F :fzzz 0.0098 0.0199 0.0000 -0.0182 -0.0497
|
||
22 F :fxxz 0.3170 0.6714 0.3692 -0.2738 -0.7337
|
||
23 F :fyyz 0.3170 0.6714 -0.3692 -0.2738 -0.7337
|
||
24 F :fzzz 0.3004 0.7364 -0.0000 -0.5581 -0.7165
|
||
25 F :g500 0.0173 0.0133 -0.0038 -0.0330 0.0489
|
||
26 F :g500 0.0345 0.0266 -0.0000 -0.0660 0.0979
|
||
27 F :g500 0.0424 0.0076 -0.0035 -0.0128 0.0875
|
||
28 F :g500 0.0173 0.0133 0.0038 -0.0330 0.0489
|
||
29 F :g500 0.0424 0.0076 0.0035 -0.0128 0.0875
|
||
30 F :g500 0.0261 -0.0034 -0.0000 0.0156 0.0377
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7325 -0.3112 -0.0071 -0.6939 -0.0000 -0.1622 0.5953
|
||
2 F :px -0.0026 0.5610 -0.2034 -1.7523 0.0000 0.2471 -1.4489
|
||
3 F :px -0.0078 -2.6176 0.8801 7.4618 0.0000 -1.5232 7.4334
|
||
4 F :px -0.0046 1.4726 -0.3899 -0.9445 0.0000 0.1919 -0.8740
|
||
5 F :dxz -0.0001 0.0015 0.0064 -0.0002 -0.0000 -0.0500 -0.0359
|
||
6 F :dxz -0.0005 0.0034 0.0811 -0.0026 -0.0000 -0.0109 -0.0087
|
||
7 F :dxz 0.0019 0.0135 0.8228 -0.0215 0.0000 0.0975 0.1070
|
||
8 F :fxxx 0.0001 0.0128 -0.0024 -0.0320 0.0136 0.0269 -0.0695
|
||
9 F :fxyy 0.0001 0.0128 -0.0024 -0.0320 -0.0409 0.0269 -0.0695
|
||
10 F :fxzz 0.0008 0.0116 -0.0070 -0.0309 -0.0000 -0.0147 -0.0771
|
||
11 F :fxxx 0.0002 0.2700 -0.0972 -0.7995 -0.1508 0.1310 -1.1094
|
||
12 F :fxyy 0.0002 0.2700 -0.0972 -0.7995 0.4524 0.1310 -1.1094
|
||
13 F :fxzz 0.0013 0.2736 -0.0651 -0.8166 0.0000 0.6568 -0.9906
|
||
14 F :g500 -0.0000 0.0000 -0.0156 0.0004 0.0001 -0.0347 -0.0226
|
||
15 F :g500 -0.0000 0.0000 -0.0156 0.0004 -0.0003 -0.0347 -0.0226
|
||
16 F :g500 0.0001 -0.0000 -0.0156 0.0011 -0.0000 -0.0328 -0.0210
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :px 0.0763 -0.1340 0.0000 5.3014
|
||
2 F :px -0.2166 0.1429 -0.0000 -2.4587
|
||
3 F :px 1.0918 -0.1343 -0.0000 -6.0348
|
||
4 F :px 0.0307 0.0500 -0.0000 -1.0158
|
||
5 F :dxz 0.1532 -0.0089 0.0000 -0.0030
|
||
6 F :dxz 0.0117 -0.0650 -0.0000 0.0730
|
||
7 F :dxz -0.6618 0.0362 -0.0000 0.0057
|
||
8 F :fxxx -0.0083 0.0013 0.0005 0.0539
|
||
9 F :fxyy -0.0083 0.0013 -0.0016 0.0539
|
||
10 F :fxzz -0.0217 -0.0193 -0.0000 0.0039
|
||
11 F :fxxx -0.2183 0.0238 -0.0003 0.5884
|
||
12 F :fxyy -0.2183 0.0238 0.0009 0.5884
|
||
13 F :fxzz 0.0492 0.0161 0.0000 0.6007
|
||
14 F :g500 0.0928 -0.1584 -0.1443 -0.0128
|
||
15 F :g500 0.0928 -0.1584 0.4330 -0.0128
|
||
16 F :g500 0.1019 0.2232 0.0000 -0.0047
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7325 -0.3112 -0.0071 -0.6939 -0.0000 -0.1622 0.5953
|
||
2 F :py -0.0026 0.5610 -0.2034 -1.7523 0.0000 0.2471 -1.4489
|
||
3 F :py -0.0078 -2.6176 0.8801 7.4618 0.0000 -1.5232 7.4334
|
||
4 F :py -0.0046 1.4726 -0.3899 -0.9445 0.0000 0.1919 -0.8740
|
||
5 F :dyz -0.0001 0.0015 0.0064 -0.0002 -0.0000 -0.0500 -0.0359
|
||
6 F :dyz -0.0005 0.0034 0.0811 -0.0026 -0.0000 -0.0109 -0.0087
|
||
7 F :dyz 0.0019 0.0135 0.8228 -0.0215 0.0000 0.0975 0.1070
|
||
8 F :fxxy 0.0001 0.0128 -0.0024 -0.0320 -0.0409 0.0269 -0.0695
|
||
9 F :fyyy 0.0001 0.0128 -0.0024 -0.0320 0.0136 0.0269 -0.0695
|
||
10 F :fyzz 0.0008 0.0116 -0.0070 -0.0309 -0.0000 -0.0147 -0.0771
|
||
11 F :fxxy 0.0002 0.2700 -0.0972 -0.7995 0.4524 0.1310 -1.1094
|
||
12 F :fyyy 0.0002 0.2700 -0.0972 -0.7995 -0.1508 0.1310 -1.1094
|
||
13 F :fyzz 0.0013 0.2736 -0.0651 -0.8166 0.0000 0.6568 -0.9906
|
||
14 F :g500 -0.0000 0.0000 -0.0156 0.0004 -0.0003 -0.0347 -0.0226
|
||
15 F :g500 -0.0000 0.0000 -0.0156 0.0004 0.0001 -0.0347 -0.0226
|
||
16 F :g500 0.0001 -0.0000 -0.0156 0.0011 -0.0000 -0.0328 -0.0210
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :py 0.0763 -0.1340 0.0000 5.3014
|
||
2 F :py -0.2166 0.1429 -0.0000 -2.4587
|
||
3 F :py 1.0918 -0.1343 -0.0000 -6.0348
|
||
4 F :py 0.0307 0.0500 -0.0000 -1.0158
|
||
5 F :dyz 0.1532 -0.0089 0.0000 -0.0030
|
||
6 F :dyz 0.0117 -0.0650 -0.0000 0.0730
|
||
7 F :dyz -0.6618 0.0362 -0.0000 0.0057
|
||
8 F :fxxy -0.0083 0.0013 -0.0016 0.0539
|
||
9 F :fyyy -0.0083 0.0013 0.0005 0.0539
|
||
10 F :fyzz -0.0217 -0.0193 -0.0000 0.0039
|
||
11 F :fxxy -0.2183 0.0238 0.0009 0.5884
|
||
12 F :fyyy -0.2183 0.0238 -0.0003 0.5884
|
||
13 F :fyzz 0.0492 0.0161 0.0000 0.6007
|
||
14 F :g500 0.0928 -0.1584 0.4330 -0.0128
|
||
15 F :g500 0.0928 -0.1584 -0.1443 -0.0128
|
||
16 F :g500 0.1019 0.2232 0.0000 -0.0047
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :dxy 0.0066 -0.0105 -0.1541 -0.0054 -0.0000 -0.1879 0.0359
|
||
2 F :dxy 0.0668 -0.0098 -0.0289 -0.0014 0.0000 4.0061 -0.6137
|
||
3 F :dxy 0.7524 0.0210 0.5269 0.0071 0.0000 0.1221 -0.0278
|
||
4 F :fxyz -0.0018 -0.0642 0.0052 -0.0071 -0.0000 -0.1159 -0.8093
|
||
5 F :fxyz 0.0098 0.7384 -0.0722 -0.0001 0.0000 0.0469 0.3577
|
||
6 F :g500 -0.0155 -0.0077 -0.0985 -0.0777 -0.2041 -0.5080 0.0788
|
||
7 F :g500 -0.0155 -0.0077 -0.0985 -0.0777 0.2041 -0.5080 0.0788
|
||
8 F :g500 -0.0152 -0.0069 -0.1024 0.4624 0.0000 -0.5056 0.0728
|
||
|
||
Orbital 8
|
||
1 F :dxy -3.7901
|
||
2 F :dxy 15.3393
|
||
3 F :dxy -0.4593
|
||
6 F :g500 -1.6346
|
||
7 F :g500 -1.6346
|
||
8 F :g500 -1.6364
|
||
|
||
Total CPU time used in SIRIUS : 0.63 seconds
|
||
Total wall time used in SIRIUS : 0.31 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:17:47 2020
|
||
Host name : nazare049.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4516
|
||
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4515
|
||
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 : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -199.2900295419407826
|
||
Iter. 1: Coupled cluster CC2 energy : -199.2899990321036512
|
||
Iter. 2: Coupled cluster CC2 energy : -199.3046630172021594
|
||
Iter. 3: Coupled cluster CC2 energy : -199.3100354562261316
|
||
Iter. 4: Coupled cluster CC2 energy : -199.3100065723684224
|
||
Iter. 5: Coupled cluster CC2 energy : -199.3099899606856695
|
||
Iter. 6: Coupled cluster CC2 energy : -199.3100069503409202
|
||
Iter. 7: Coupled cluster CC2 energy : -199.3100087084498000
|
||
Iter. 8: Coupled cluster CC2 energy : -199.3100081928944007
|
||
Iter. 9: Coupled cluster CC2 energy : -199.3100081663015146
|
||
Iter. 10: Coupled cluster CC2 energy : -199.3100081816429565
|
||
Iter. 11: Coupled cluster CC2 energy : -199.3100081834481045
|
||
|
||
CC2 energy converged to within 0.10D-07 is -199.310008183448
|
||
Final 2-norm of the CC vector function: 2.71766734D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6622461580
|
||
|
||
Total MP2 energy: -199.2900295419
|
||
|
||
Total CC2 energy: -199.3100081834
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 54875
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7902983686 21.5051125477
|
||
2 0.7975449323 21.7023015781
|
||
3 0.8231839368 22.3999743790
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.519709814877814
|
||
@@ 1 2 -198.512463251128679
|
||
@@ 1 3 -198.486824246676491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6656 %
|
||
|
||
Double Excitation Contribution : 11.3344 %
|
||
|
||
||T1||/||T2|| : 2.7969
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.656105 |
|
||
| 3 3 | 1 1 | 70 | | 0.655978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.077825 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | -0.077803 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.191295 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | 0.191254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.188325
|
||
|
||
Printed all double excitations greater than 0.067333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.7692 %
|
||
|
||
Double Excitation Contribution : 19.2308 %
|
||
|
||
||T1||/||T2|| : 2.0494
|
||
|
||
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 | 29 | | 0.226079 |
|
||
| 2 2 | 1 1 | 55 | | -0.547684 |
|
||
| 3 3 | 1 1 | 70 | | -0.547753 |
|
||
| 5 5 | 1 1 | 85 | | 0.244800 |
|
||
| 6 6 | 1 1 | 113 | | 0.197249 |
|
||
| 7 7 | 1 1 | 128 | | 0.197262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.262464 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.190884 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.190901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
Printed all single excitations greater than 0.179743
|
||
|
||
Printed all double excitations greater than 0.087706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.8407 %
|
||
|
||
Double Excitation Contribution : 24.1593 %
|
||
|
||
||T1||/||T2|| : 1.7718
|
||
|
||
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 | 28 | | 0.516804 |
|
||
| 1 1 | 2 2 | 29 | | -0.250513 |
|
||
| 2 2 | 1 1 | 55 | | -0.240627 |
|
||
| 3 3 | 1 1 | 70 | | -0.240643 |
|
||
| 5 5 | 1 1 | 85 | | -0.392237 |
|
||
| 6 6 | 1 1 | 113 | | 0.265411 |
|
||
| 7 7 | 1 1 | 128 | | 0.265415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | 27702 | -0.107785 |
|
||
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.415946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.174173
|
||
|
||
Printed all double excitations greater than 0.098304
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7612877633 20.7156938213
|
||
2 0.7804800907 21.2379436165
|
||
3 0.8107490110 22.0616028364
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.548720420156968
|
||
@@ 1 2 -198.529528092739412
|
||
@@ 1 3 -198.499259172439366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2188 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6306 % / 2.1506 %
|
||
|
||
||T1||/||T2|| : 5.0444
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.675680 |
|
||
| 3 3 | 1 1 | 70 | | 0.675680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.076675 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.076675 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.088870 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.088870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.196182
|
||
|
||
|
||
Printed all double excitations greater than 0.038891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2377 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9996 % / 2.7627 %
|
||
|
||
||T1||/||T2|| : 4.4719
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.687935 |
|
||
| 3 3 | 1 1 | 70 | | 0.687935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | 0.086949 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.086949 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.094920 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.094920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.195180
|
||
|
||
|
||
Printed all double excitations greater than 0.043645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1772 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3684 % / 1.4544 %
|
||
|
||
||T1||/||T2|| : 7.3390
|
||
|
||
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 | 28 | | 0.609557 |
|
||
| 5 5 | 1 1 | 85 | | -0.751728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.067273 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.040344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
|
||
Printed all single excitations greater than 0.198169
|
||
|
||
|
||
Printed all double excitations greater than 0.027002
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0638123083 1.7364212397
|
||
2 0.6898375426 18.7714344142
|
||
3 0.7411884745 20.1687643513
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.246195875101364
|
||
@@ 2 2 -198.620170640847078
|
||
@@ 2 3 -198.568819708960916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9273 %
|
||
|
||
Double Excitation Contribution : 9.0727 %
|
||
|
||
||T1||/||T2|| : 3.1658
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.948819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.250531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.190712
|
||
|
||
Printed all double excitations greater than 0.060242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.1947 %
|
||
|
||
Double Excitation Contribution : 13.8053 %
|
||
|
||
||T1||/||T2|| : 2.4987
|
||
|
||
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 | 31 | | -0.840850 |
|
||
| 5 6 | 2 1 | 82 | | 0.381262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.161620 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | -0.269119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.185682
|
||
|
||
Printed all double excitations greater than 0.074311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4118 %
|
||
|
||
Double Excitation Contribution : 7.5882 %
|
||
|
||
||T1||/||T2|| : 3.4897
|
||
|
||
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 | 31 | | 0.428796 |
|
||
| 5 6 | 2 1 | 82 | | 0.854253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.183395 |
|
||
| 5 1 2 5 | 9 16 1 1 | 39 102 | 37971 | -0.072168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.192262
|
||
|
||
Printed all double excitations greater than 0.055094
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0337014195 0.9170622743
|
||
2 0.6794218466 18.4880089072
|
||
3 0.7220203918 19.6471742875
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.276306763953812
|
||
@@ 2 2 -198.630586336895163
|
||
@@ 2 3 -198.587987791690495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.9171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3667 % / 1.8503 %
|
||
|
||
||T1||/||T2|| : 6.6412
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.982103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.106199 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.030048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.197771
|
||
|
||
|
||
Printed all double excitations greater than 0.029779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6618 %
|
||
|
||
Double Excitation Contribution (+/-): 2.2232 % / 3.1150 %
|
||
|
||
||T1||/||T2|| : 4.2110
|
||
|
||
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 | 31 | | -0.950076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | 0.123489 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.053477 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.054998 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.135403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.194589
|
||
|
||
|
||
Printed all double excitations greater than 0.046209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2049 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5115 % / 2.2836 %
|
||
|
||
||T1||/||T2|| : 5.0348
|
||
|
||
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 | 31 | | 0.207411 |
|
||
| 5 6 | 2 1 | 82 | | 0.951301 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.103824 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.111151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.196168
|
||
|
||
|
||
Printed all double excitations greater than 0.038962
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0638123083 1.7364212397
|
||
2 0.6898375426 18.7714344142
|
||
3 0.7411884745 20.1687643513
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.246195875101336
|
||
@@ 3 2 -198.620170640847050
|
||
@@ 3 3 -198.568819708960888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9273 %
|
||
|
||
Double Excitation Contribution : 9.0727 %
|
||
|
||
||T1||/||T2|| : 3.1658
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.948819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.250531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.190712
|
||
|
||
Printed all double excitations greater than 0.060242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.1947 %
|
||
|
||
Double Excitation Contribution : 13.8053 %
|
||
|
||
||T1||/||T2|| : 2.4987
|
||
|
||
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 | 39 | | -0.840850 |
|
||
| 5 7 | 2 1 | 90 | | 0.381262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.161620 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | -0.269119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.185682
|
||
|
||
Printed all double excitations greater than 0.074311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4118 %
|
||
|
||
Double Excitation Contribution : 7.5882 %
|
||
|
||
||T1||/||T2|| : 3.4897
|
||
|
||
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 | 39 | | 0.428796 |
|
||
| 5 7 | 2 1 | 90 | | 0.854253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.183395 |
|
||
| 7 1 1 5 | 8 26 2 1 | 23 112 | 39115 | -0.072168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.192262
|
||
|
||
Printed all double excitations greater than 0.055094
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0337014195 0.9170622743
|
||
2 0.6794218466 18.4880089072
|
||
3 0.7220203918 19.6471742875
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.276306763953784
|
||
@@ 3 2 -198.630586336895135
|
||
@@ 3 3 -198.587987791690495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.9171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3667 % / 1.8503 %
|
||
|
||
||T1||/||T2|| : 6.6412
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.982103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.106199 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.030048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.197771
|
||
|
||
|
||
Printed all double excitations greater than 0.029779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6618 %
|
||
|
||
Double Excitation Contribution (+/-): 2.2232 % / 3.1150 %
|
||
|
||
||T1||/||T2|| : 4.2110
|
||
|
||
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 | 39 | | -0.950076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | 0.123489 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.053477 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.054998 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.135403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.194589
|
||
|
||
|
||
Printed all double excitations greater than 0.046209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2049 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5115 % / 2.2836 %
|
||
|
||
||T1||/||T2|| : 5.0348
|
||
|
||
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 | 39 | | 0.207411 |
|
||
| 5 7 | 2 1 | 90 | | 0.951301 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.103824 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.111151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.196168
|
||
|
||
|
||
Printed all double excitations greater than 0.038962
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7902996511 21.5051474483
|
||
2 0.7910511094 21.5255956672
|
||
3 0.8858902289 24.1062993875
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.519708532301479
|
||
@@ 4 2 -198.518957074063678
|
||
@@ 4 3 -198.424117954509398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.1291 %
|
||
|
||
Double Excitation Contribution : 11.8709 %
|
||
|
||
||T1||/||T2|| : 2.7247
|
||
|
||
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 | 32 | | 0.653630 |
|
||
| 3 2 | 1 1 | 17 | | 0.654476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.077529 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.077624 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.190818 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.190568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.187754
|
||
|
||
Printed all double excitations greater than 0.068908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3662 %
|
||
|
||
Double Excitation Contribution : 11.6338 %
|
||
|
||
||T1||/||T2|| : 2.7560
|
||
|
||
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 | 32 | | -0.655949 |
|
||
| 3 2 | 1 1 | 17 | | 0.655973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.076219 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.076220 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.190517 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | -0.190509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.188007
|
||
|
||
Printed all double excitations greater than 0.068217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7435 %
|
||
|
||
Double Excitation Contribution : 8.2565 %
|
||
|
||
||T1||/||T2|| : 3.3334
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.657340 |
|
||
| 7 6 | 1 1 | 55 | | -0.657527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.155363 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.155409 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
Printed all single excitations greater than 0.191566
|
||
|
||
Printed all double excitations greater than 0.057468
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7804801357 21.2379448405
|
||
2 0.7909218398 21.5220780629
|
||
3 0.8722729104 23.7357533005
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.529528047756799
|
||
@@ 4 2 -198.519086343645938
|
||
@@ 4 3 -198.437735273062145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2376 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9996 % / 2.7627 %
|
||
|
||
||T1||/||T2|| : 4.4719
|
||
|
||
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 | 32 | | 0.687926 |
|
||
| 3 2 | 1 1 | 17 | | 0.687943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.086951 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.086949 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.094922 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.094919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.195180
|
||
|
||
|
||
Printed all double excitations greater than 0.043646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6074 %
|
||
|
||
Double Excitation Contribution (+/-): 2.2670 % / 3.1256 %
|
||
|
||
||T1||/||T2|| : 4.1886
|
||
|
||
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 | 32 | | -0.678929 |
|
||
| 3 2 | 1 1 | 17 | | 0.678870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.090460 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | 0.090466 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.098526 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.098533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.194533
|
||
|
||
|
||
Printed all double excitations greater than 0.046444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0779 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6270 % / 2.2951 %
|
||
|
||
||T1||/||T2|| : 4.9494
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.686526 |
|
||
| 7 6 | 1 1 | 55 | | -0.686594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | -0.076704 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | 0.083427 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | -0.076714 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | 0.083437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.196039
|
||
|
||
|
||
Printed all double excitations greater than 0.039608
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 30
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4379093098 11.9161184784
|
||
2 0.7590372885 20.6544552867
|
||
3 0.7966827922 21.6788415534
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.872098873637100
|
||
@@ 5 2 -198.550970894959846
|
||
@@ 5 3 -198.513325391198975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1807 %
|
||
|
||
Double Excitation Contribution : 3.8193 %
|
||
|
||
||T1||/||T2|| : 5.0183
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.222684 |
|
||
| 3 7 | 1 1 | 129 | | 0.222684 |
|
||
| 5 1 | 1 2 | 29 | | 0.910360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.049604 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 29 | 4006 | 0.047880 |
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.039457 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.039456 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.049780 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | 85 | 0.059482 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.049835 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.049832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.196144
|
||
|
||
Printed all double excitations greater than 0.039086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7677 %
|
||
|
||
Double Excitation Contribution : 10.2323 %
|
||
|
||
||T1||/||T2|| : 2.9619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.667037 |
|
||
| 3 7 | 1 1 | 129 | | -0.667028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.173669 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.173659 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.065678 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | 0.065678 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.073812 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.073813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.189492
|
||
|
||
Printed all double excitations greater than 0.063976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.5203 %
|
||
|
||
Double Excitation Contribution : 12.4797 %
|
||
|
||
||T1||/||T2|| : 2.6482
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.577753 |
|
||
| 3 7 | 1 1 | 129 | | -0.577755 |
|
||
| 5 1 | 2 2 | 30 | | 0.248346 |
|
||
| 6 2 | 1 1 | 57 | | 0.226132 |
|
||
| 7 3 | 1 1 | 72 | | 0.226135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.181701 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.181699 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | 0.097569 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | 0.097571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.187105
|
||
|
||
Printed all double excitations greater than 0.070653
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 30
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0539281657 1.4674600375
|
||
2 0.7322347278 19.9251205090
|
||
3 0.7492740120 20.3887830201
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.256080017715675
|
||
@@ 5 2 -198.577773455684735
|
||
@@ 5 3 -198.560734171408853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5121 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1147 % / 0.3732 %
|
||
|
||
||T1||/||T2|| : 14.2809
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.988296 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.020582 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 4006 | 0.017455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.199511
|
||
|
||
|
||
Printed all double excitations greater than 0.013970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4120 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5868 % / 2.0011 %
|
||
|
||
||T1||/||T2|| : 5.1837
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.684774 |
|
||
| 3 7 | 1 1 | 129 | | 0.684889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.082752 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.082770 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.074471 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.074488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.196379
|
||
|
||
|
||
Printed all double excitations greater than 0.037884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3888 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8202 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7412 % / 2.4386 %
|
||
|
||
||T1||/||T2|| : 4.7879
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.690345 |
|
||
| 3 7 | 1 1 | 129 | | 0.690473 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | -0.086755 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.086769 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | 0.079922 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.079932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.195776
|
||
|
||
|
||
Printed all double excitations greater than 0.040889
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1016822614 2.7669150826
|
||
2 0.6593765002 17.9425472872
|
||
3 0.7662277428 20.8501175027
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.208325922038540
|
||
@@ 6 2 -198.650631683202562
|
||
@@ 6 3 -198.543780440610675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5362 %
|
||
|
||
Double Excitation Contribution : 10.4638 %
|
||
|
||
||T1||/||T2|| : 2.9252
|
||
|
||
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 | 31 | | 0.941783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.273858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.189247
|
||
|
||
Printed all double excitations greater than 0.064696
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0310 %
|
||
|
||
Double Excitation Contribution : 10.9690 %
|
||
|
||
||T1||/||T2|| : 2.8490
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.927898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | -0.105969 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.244994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.188712
|
||
|
||
Printed all double excitations greater than 0.066239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3767 %
|
||
|
||
Double Excitation Contribution : 10.6233 %
|
||
|
||
||T1||/||T2|| : 2.9006
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 2 1 | 32 | | 0.918330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.244756 |
|
||
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | -0.083045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.189078
|
||
|
||
Printed all double excitations greater than 0.065187
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0795260259 2.1640132456
|
||
2 0.6490765646 17.6622717814
|
||
3 0.7552882736 20.5524394009
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.230482157544486
|
||
@@ 6 2 -198.660931618834638
|
||
@@ 6 3 -198.554719909894629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5702 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3454 % / 2.0844 %
|
||
|
||
||T1||/||T2|| : 6.3369
|
||
|
||
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 | 31 | | 0.981448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.115627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.197555
|
||
|
||
|
||
Printed all double excitations greater than 0.031176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5581 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8282 % / 2.6136 %
|
||
|
||
||T1||/||T2|| : 4.6382
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.966783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | -0.042175 |
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | -0.043134 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.121674 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.111914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.195508
|
||
|
||
|
||
Printed all double excitations greater than 0.042151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2670 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9208 % / 2.8123 %
|
||
|
||
||T1||/||T2|| : 4.4865
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 2 1 | 32 | | 0.963689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | 0.118574 |
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.128071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.195210
|
||
|
||
|
||
Printed all double excitations greater than 0.043511
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1016822614 2.7669150826
|
||
2 0.6593765002 17.9425472872
|
||
3 0.7662277428 20.8501175027
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.208325922038540
|
||
@@ 7 2 -198.650631683202533
|
||
@@ 7 3 -198.543780440610675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5362 %
|
||
|
||
Double Excitation Contribution : 10.4638 %
|
||
|
||
||T1||/||T2|| : 2.9252
|
||
|
||
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 | 39 | | 0.941783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.273858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.189247
|
||
|
||
Printed all double excitations greater than 0.064696
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0310 %
|
||
|
||
Double Excitation Contribution : 10.9690 %
|
||
|
||
||T1||/||T2|| : 2.8490
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.927898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | -0.105969 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.244994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.188712
|
||
|
||
Printed all double excitations greater than 0.066239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3767 %
|
||
|
||
Double Excitation Contribution : 10.6233 %
|
||
|
||
||T1||/||T2|| : 2.9006
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 2 1 | 40 | | 0.918330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.244756 |
|
||
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | -0.083045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.189078
|
||
|
||
Printed all double excitations greater than 0.065187
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0795260259 2.1640132456
|
||
2 0.6490765646 17.6622717814
|
||
3 0.7552882736 20.5524394009
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.230482157544486
|
||
@@ 7 2 -198.660931618834582
|
||
@@ 7 3 -198.554719909894629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5702 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3454 % / 2.0844 %
|
||
|
||
||T1||/||T2|| : 6.3369
|
||
|
||
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 | 39 | | 0.981448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.115627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.197555
|
||
|
||
|
||
Printed all double excitations greater than 0.031176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5581 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8282 % / 2.6136 %
|
||
|
||
||T1||/||T2|| : 4.6382
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.966783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | -0.042175 |
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | -0.043134 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.121674 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.111914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.195508
|
||
|
||
|
||
Printed all double excitations greater than 0.042151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2670 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9208 % / 2.8123 %
|
||
|
||
||T1||/||T2|| : 4.4865
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 2 1 | 40 | | 0.963689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | 0.118574 |
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.128071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.195210
|
||
|
||
|
||
Printed all double excitations greater than 0.043511
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
1 7.60309901D-01 2.22957503D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
2 7.60309901D-01-2.22957503D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.76030990
|
||
2 0.76030990
|
||
3 0.91686248
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
1 2.229575D-04
|
||
2 -2.229575D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7590377931 20.6544690193
|
||
2 0.7601719899 20.6853320821
|
||
3 0.9158734534 24.9221844272
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.550970390298119
|
||
@@ 8 2 -198.549836193573213
|
||
@@ 8 3 -198.394134730083522
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7679 %
|
||
|
||
Double Excitation Contribution : 10.2321 %
|
||
|
||
||T1||/||T2|| : 2.9620
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.667036 |
|
||
| 3 6 | 1 1 | 55 | | 0.667031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.173660 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.173662 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | -0.065680 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | -0.065676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.189492
|
||
|
||
Printed all double excitations greater than 0.063975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9015 %
|
||
|
||
Double Excitation Contribution : 10.0985 %
|
||
|
||
||T1||/||T2|| : 2.9837
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.667437 |
|
||
| 3 6 | 1 1 | 55 | | -0.667552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.173791 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.173762 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | 0.065767 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | -0.065756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.189633
|
||
|
||
Printed all double excitations greater than 0.063556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2265 %
|
||
|
||
Double Excitation Contribution : 9.7735 %
|
||
|
||
||T1||/||T2|| : 3.0384
|
||
|
||
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 | 32 | | -0.662220 |
|
||
| 7 2 | 1 1 | 17 | | -0.662848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | -0.175630 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | -0.175455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.189975
|
||
|
||
Printed all double excitations greater than 0.062525
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7492765922 20.3888532296
|
||
2 0.7603307122 20.6896511369
|
||
3 0.9044883084 24.6123788720
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.560731591258701
|
||
@@ 8 2 -198.549677471225351
|
||
@@ 8 3 -198.405519875093717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8204 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7411 % / 2.4385 %
|
||
|
||
||T1||/||T2|| : 4.7881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.690435 |
|
||
| 3 6 | 1 1 | 55 | | 0.690384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.086755 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.086762 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.079921 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.079927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.195776
|
||
|
||
|
||
Printed all double excitations greater than 0.040888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4064 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9135 % / 2.6801 %
|
||
|
||
||T1||/||T2|| : 4.5574
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.687664 |
|
||
| 3 6 | 1 1 | 55 | | -0.687746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.089503 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.089494 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.082558 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.082549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.195352
|
||
|
||
|
||
Printed all double excitations greater than 0.042865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4919 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8807 % / 2.6274 %
|
||
|
||
||T1||/||T2|| : 4.6024
|
||
|
||
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 | 32 | | 0.686592 |
|
||
| 7 2 | 1 1 | 17 | | 0.686608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.083810 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.091715 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.083808 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.091714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.195440
|
||
|
||
|
||
Printed all double excitations greater than 0.042464
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.3100081834481045
|
||
Iter. 1: Coupled cluster CCSD energy : -199.2575703814703161
|
||
Iter. 2: Coupled cluster CCSD energy : -199.2724336328351455
|
||
Iter. 3: Coupled cluster CCSD energy : -199.2860408494304068
|
||
Iter. 4: Coupled cluster CCSD energy : -199.2876239314815905
|
||
Iter. 5: Coupled cluster CCSD energy : -199.2879195592150552
|
||
Iter. 6: Coupled cluster CCSD energy : -199.2880166327587972
|
||
Iter. 7: Coupled cluster CCSD energy : -199.2880247150296498
|
||
Iter. 8: Coupled cluster CCSD energy : -199.2879789107761894
|
||
Iter. 9: Coupled cluster CCSD energy : -199.2879722567876968
|
||
Iter. 10: Coupled cluster CCSD energy : -199.2879707523133277
|
||
Iter. 11: Coupled cluster CCSD energy : -199.2879693236638161
|
||
Iter. 12: Coupled cluster CCSD energy : -199.2879699551134536
|
||
Iter. 13: Coupled cluster CCSD energy : -199.2879694578297745
|
||
Iter. 14: Coupled cluster CCSD energy : -199.2879696804885441
|
||
Iter. 15: Coupled cluster CCSD energy : -199.2879696705520018
|
||
|
||
CCSD energy converged to within 0.10D-07 is -199.287969670552
|
||
Final 2-norm of the CC vector function: 7.22543657D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6622461580
|
||
|
||
Total RSTAR energy: -199.3100081834
|
||
|
||
Total CCSD energy: -199.2879696706
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 54875
|
||
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 0.2308529324 6.2818278403
|
||
2 0.2324915971 6.3264181753
|
||
3 0.5731651772 15.5966178528
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -199.057116738124705
|
||
@@ 1 2 -199.055478073415259
|
||
@@ 1 3 -198.714804493344985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0931 %
|
||
|
||
Double Excitation Contribution : 99.9069 %
|
||
|
||
||T1||/||T2|| : 0.0305
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.014682 |
|
||
| 3 3 | 1 1 | 70 | | -0.014682 |
|
||
| 6 6 | 1 1 | 113 | | -0.013324 |
|
||
| 7 7 | 1 1 | 128 | | 0.013324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.535282 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.535282 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.439406 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.439406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.006103
|
||
|
||
Printed all double excitations greater than 0.199907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1060 %
|
||
|
||
Double Excitation Contribution : 99.8940 %
|
||
|
||
||T1||/||T2|| : 0.0326
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.014618 |
|
||
| 3 3 | 1 1 | 70 | | 0.014618 |
|
||
| 5 5 | 1 1 | 85 | | 0.010458 |
|
||
| 6 6 | 1 1 | 113 | | -0.013631 |
|
||
| 7 7 | 1 1 | 128 | | -0.013631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.530751 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.530751 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.444672 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.444671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.006512
|
||
|
||
Printed all double excitations greater than 0.199894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.1732 %
|
||
|
||
Double Excitation Contribution : 87.8268 %
|
||
|
||
||T1||/||T2|| : 0.3723
|
||
|
||
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 | 28 | | 0.086781 |
|
||
| 1 1 | 2 2 | 29 | | -0.200536 |
|
||
| 1 1 | 3 2 | 30 | | -0.130012 |
|
||
| 5 5 | 1 1 | 85 | | -0.219353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.880084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9420
|
||
|
||
Printed all single excitations greater than 0.069780
|
||
|
||
Printed all double excitations greater than 0.187432
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
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 0.7862196520 21.3941250253
|
||
2 0.7989582285 21.7407593230
|
||
3 0.8235043284 22.4086926793
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.501750018503770
|
||
@@ 1 2 -198.489011442068119
|
||
@@ 1 3 -198.464465342129500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5095 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3048 % / 2.1857 %
|
||
|
||
||T1||/||T2|| : 6.2572
|
||
|
||
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 | 28 | | -0.221462 |
|
||
| 2 2 | 1 1 | 55 | | 0.499587 |
|
||
| 3 3 | 1 1 | 70 | | 0.499587 |
|
||
| 5 5 | 1 1 | 85 | | 0.530062 |
|
||
| 6 6 | 1 1 | 113 | | 0.243037 |
|
||
| 7 7 | 1 1 | 128 | | 0.243037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.038251 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.038251 |
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.073975 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.051778 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.051778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.197494
|
||
|
||
|
||
Printed all double excitations greater than 0.031563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3582 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3440 % / 2.2978 %
|
||
|
||
||T1||/||T2|| : 6.0706
|
||
|
||
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 | 28 | | 0.530041 |
|
||
| 2 2 | 1 1 | 55 | | 0.413580 |
|
||
| 3 3 | 1 1 | 70 | | 0.413580 |
|
||
| 5 5 | 1 1 | 85 | | -0.504418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.087129 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.059126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9426
|
||
|
||
|
||
Printed all single excitations greater than 0.197340
|
||
|
||
|
||
Printed all double excitations greater than 0.032507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7360 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2993 % / 1.9647 %
|
||
|
||
||T1||/||T2|| : 6.5704
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.651100 |
|
||
| 3 3 | 1 1 | 70 | | 0.651100 |
|
||
| 6 6 | 1 1 | 113 | | -0.247453 |
|
||
| 7 7 | 1 1 | 128 | | 0.247453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | -0.044294 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.044294 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.065056 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.065056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.197723
|
||
|
||
|
||
Printed all double excitations greater than 0.030093
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.0497595009 1.3540248979
|
||
2 0.5818387254 15.8326371054
|
||
3 0.7536235949 20.5071411907
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.238210169623216
|
||
@@ 2 2 -198.706130945139279
|
||
@@ 2 3 -198.534346075645800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.3540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.4083 %
|
||
|
||
Double Excitation Contribution : 16.5917 %
|
||
|
||
||T1||/||T2|| : 2.2421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.908257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.377593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.182656
|
||
|
||
Printed all double excitations greater than 0.081466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.2067 %
|
||
|
||
Double Excitation Contribution : 83.7933 %
|
||
|
||
||T1||/||T2|| : 0.4398
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 32 | | -0.125439 |
|
||
| 5 6 | 1 1 | 81 | | 0.362684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.871246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
Printed all single excitations greater than 0.080515
|
||
|
||
Printed all double excitations greater than 0.183077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6131 %
|
||
|
||
Double Excitation Contribution : 7.3869 %
|
||
|
||
||T1||/||T2|| : 3.5408
|
||
|
||
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 | 31 | | 0.854954 |
|
||
| 5 6 | 2 1 | 82 | | 0.433661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.095775 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.156880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.192471
|
||
|
||
Printed all double excitations greater than 0.054358
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.0260198690 0.7080366520
|
||
2 0.5080418595 13.8245222349
|
||
3 0.7209444578 19.6178966357
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.261949801568022
|
||
@@ 2 2 -198.779927811005791
|
||
@@ 2 3 -198.567025212733512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.7080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4892 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1421 % / 3.3687 %
|
||
|
||
||T1||/||T2|| : 5.2425
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.974717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.163623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.196458
|
||
|
||
|
||
Printed all double excitations greater than 0.037474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.6974 %
|
||
|
||
Double Excitation Contribution (+/-): 2.5933 % / 64.7093 %
|
||
|
||
||T1||/||T2|| : 0.6970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 32 | | -0.215473 |
|
||
| 1 2 | 3 1 | 33 | | -0.124190 |
|
||
| 5 6 | 1 1 | 81 | | 0.491900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.768284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9456
|
||
|
||
|
||
Printed all single excitations greater than 0.114363
|
||
|
||
|
||
Printed all double excitations greater than 0.164076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5783 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3138 % / 2.1080 %
|
||
|
||
||T1||/||T2|| : 6.3476
|
||
|
||
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 | 31 | | -0.833460 |
|
||
| 5 6 | 2 1 | 82 | | -0.514661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.065065 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.043017 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.070820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.197563
|
||
|
||
|
||
Printed all double excitations greater than 0.031124
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.0497595009 1.3540248979
|
||
2 0.5818387254 15.8326371054
|
||
3 0.7536235949 20.5071411907
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.238210169623187
|
||
@@ 3 2 -198.706130945139307
|
||
@@ 3 3 -198.534346075645800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.3540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.4083 %
|
||
|
||
Double Excitation Contribution : 16.5917 %
|
||
|
||
||T1||/||T2|| : 2.2421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.908257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.377593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.182656
|
||
|
||
Printed all double excitations greater than 0.081466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.2067 %
|
||
|
||
Double Excitation Contribution : 83.7933 %
|
||
|
||
||T1||/||T2|| : 0.4398
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 40 | | -0.125439 |
|
||
| 5 7 | 1 1 | 89 | | 0.362684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.871246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
Printed all single excitations greater than 0.080515
|
||
|
||
Printed all double excitations greater than 0.183077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6131 %
|
||
|
||
Double Excitation Contribution : 7.3869 %
|
||
|
||
||T1||/||T2|| : 3.5408
|
||
|
||
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 | 39 | | 0.854954 |
|
||
| 5 7 | 2 1 | 90 | | 0.433661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.095775 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.156880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.192471
|
||
|
||
Printed all double excitations greater than 0.054358
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.0260198690 0.7080366520
|
||
2 0.5080418595 13.8245222349
|
||
3 0.7209444578 19.6178966357
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.261949801568022
|
||
@@ 3 2 -198.779927811005791
|
||
@@ 3 3 -198.567025212733512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.7080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4892 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1421 % / 3.3687 %
|
||
|
||
||T1||/||T2|| : 5.2425
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.974717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.163623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.196458
|
||
|
||
|
||
Printed all double excitations greater than 0.037474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.6974 %
|
||
|
||
Double Excitation Contribution (+/-): 2.5933 % / 64.7093 %
|
||
|
||
||T1||/||T2|| : 0.6970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 40 | | -0.215473 |
|
||
| 1 3 | 3 1 | 41 | | -0.124190 |
|
||
| 5 7 | 1 1 | 89 | | 0.491900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.768284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9456
|
||
|
||
|
||
Printed all single excitations greater than 0.114363
|
||
|
||
|
||
Printed all double excitations greater than 0.164076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5783 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3138 % / 2.1080 %
|
||
|
||
||T1||/||T2|| : 6.3476
|
||
|
||
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 | 39 | | -0.833460 |
|
||
| 5 7 | 2 1 | 90 | | -0.514661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.065065 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.043017 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.070820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.197563
|
||
|
||
|
||
Printed all double excitations greater than 0.031124
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2308520124 6.2818028040
|
||
2 0.7185745755 19.5534088563
|
||
3 0.8454443487 23.0057109994
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -199.057117658189867
|
||
@@ 4 2 -198.569395095095047
|
||
@@ 4 3 -198.442525321897620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0475 %
|
||
|
||
Double Excitation Contribution : 99.9525 %
|
||
|
||
||T1||/||T2|| : 0.0218
|
||
|
||
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 | 32 | | -0.010485 |
|
||
| 3 2 | 1 1 | 17 | | -0.010485 |
|
||
| 6 7 | 1 1 | 70 | | 0.009515 |
|
||
| 7 6 | 1 1 | 55 | | 0.009515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.764648 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.627647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.004358
|
||
|
||
Printed all double excitations greater than 0.199953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6653 %
|
||
|
||
Double Excitation Contribution : 99.3347 %
|
||
|
||
||T1||/||T2|| : 0.0818
|
||
|
||
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 | 32 | | -0.048420 |
|
||
| 3 2 | 1 1 | 17 | | -0.048420 |
|
||
| 6 7 | 1 1 | 70 | | -0.029200 |
|
||
| 7 6 | 1 1 | 55 | | -0.029200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.598377 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.734853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
Printed all single excitations greater than 0.016313
|
||
|
||
Printed all double excitations greater than 0.199334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3156 %
|
||
|
||
Double Excitation Contribution : 7.6844 %
|
||
|
||
||T1||/||T2|| : 3.4660
|
||
|
||
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 | 32 | | -0.650025 |
|
||
| 3 2 | 1 1 | 17 | | 0.650033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | 0.079440 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | -0.079439 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.133653 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | -0.133651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9452
|
||
|
||
Printed all single excitations greater than 0.192162
|
||
|
||
Printed all double excitations greater than 0.055441
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2287950361 6.2258296315
|
||
2 0.6357154487 17.2986973218
|
||
3 0.8235046067 22.4087002506
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -199.059174634492706
|
||
@@ 4 2 -198.652254221888683
|
||
@@ 4 3 -198.464465063887900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1820 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0681 % / 99.7500 %
|
||
|
||
||T1||/||T2|| : 0.0427
|
||
|
||
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 | 32 | | 0.019787 |
|
||
| 3 2 | 1 1 | 17 | | -0.019787 |
|
||
| 6 7 | 1 1 | 70 | | -0.019243 |
|
||
| 7 6 | 1 1 | 55 | | 0.019243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.778076 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.609111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.008532
|
||
|
||
|
||
Printed all double excitations greater than 0.199818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2470 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0991 % / 98.6538 %
|
||
|
||
||T1||/||T2|| : 0.1124
|
||
|
||
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 | 32 | | 0.064799 |
|
||
| 3 2 | 1 1 | 17 | | -0.064799 |
|
||
| 6 7 | 1 1 | 70 | | 0.040190 |
|
||
| 7 6 | 1 1 | 55 | | -0.040190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.578042 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.747281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9509
|
||
|
||
|
||
Printed all single excitations greater than 0.022334
|
||
|
||
|
||
Printed all double excitations greater than 0.198749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7361 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2992 % / 1.9647 %
|
||
|
||
||T1||/||T2|| : 6.5705
|
||
|
||
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 | 32 | | 0.651103 |
|
||
| 3 2 | 1 1 | 17 | | 0.651103 |
|
||
| 6 7 | 1 1 | 70 | | 0.247445 |
|
||
| 7 6 | 1 1 | 55 | | 0.247445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | (-) 1821 | -0.044304 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | (-) 10224 | 0.044304 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.065048 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.065048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.197723
|
||
|
||
|
||
Printed all double excitations greater than 0.030092
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
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 0.4363241483 11.8729840401
|
||
2 0.7134646149 19.4143597560
|
||
3 0.7553959477 20.5553693624
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.851645522230456
|
||
@@ 5 2 -198.574505055660268
|
||
@@ 5 3 -198.532573722893318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1269 %
|
||
|
||
Double Excitation Contribution : 7.8731 %
|
||
|
||
||T1||/||T2|| : 3.4208
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.210783 |
|
||
| 3 7 | 1 1 | 129 | | 0.210783 |
|
||
| 5 1 | 1 2 | 29 | | 0.890492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.100671 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 29 | 4006 | 0.081004 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.087700 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.114119 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.114119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.191966
|
||
|
||
Printed all double excitations greater than 0.056118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9253 %
|
||
|
||
Double Excitation Contribution : 99.0747 %
|
||
|
||
||T1||/||T2|| : 0.0966
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.061066 |
|
||
| 3 7 | 1 1 | 129 | | 0.061066 |
|
||
| 6 2 | 1 1 | 57 | | -0.027512 |
|
||
| 7 3 | 1 1 | 72 | | 0.027512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.668918 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.668918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9507
|
||
|
||
Printed all single excitations greater than 0.019238
|
||
|
||
Printed all double excitations greater than 0.199073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.9508 %
|
||
|
||
Double Excitation Contribution : 93.0492 %
|
||
|
||
||T1||/||T2|| : 0.2733
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.226314 |
|
||
| 5 1 | 1 2 | 29 | | 0.116660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.634130 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.634130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9322
|
||
|
||
Printed all single excitations greater than 0.052729
|
||
|
||
Printed all double excitations greater than 0.192924
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
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 0.0293003067 0.7973019041
|
||
2 0.2354277672 6.4063154271
|
||
3 0.2362218230 6.4279227832
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.258669363813482
|
||
@@ 5 2 -199.052541903347418
|
||
@@ 5 3 -199.051747847597198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.7973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5257 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1030 % / 0.3713 %
|
||
|
||
||T1||/||T2|| : 14.4856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.988384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003101 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.007794 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.006580 |
|
||
| 5 1 1 1 | 2 1 2 1 | 30 1 | (-) 30 | 0.010055 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.007888 |
|
||
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004729 |
|
||
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | -0.005757 |
|
||
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005650 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007439 |
|
||
| 5 1 1 1 | 1 2 2 1 | 29 2 | (-) 172 | -0.002999 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010051 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 4006 | 0.009318 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.004130 |
|
||
| 5 1 1 1 | 1 3 1 2 | 1 30 | (-) 4148 | -0.002955 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004010 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004010 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006220 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009342 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.011227 |
|
||
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005140 |
|
||
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.004137 |
|
||
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005116 |
|
||
| 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003866 |
|
||
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003780 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007439 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.005844 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.002810 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003377 |
|
||
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003780 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003074 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.002987 |
|
||
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.002837 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.002779 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003115 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.003936 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.002779 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003115 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.003936 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003836 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006588 |
|
||
| 2 1 6 1 | 6 1 1 1 | 119 1 | (-) 119 | -0.003149 |
|
||
| 2 1 6 1 | 5 1 1 2 | 118 28 | (+) 3979 | 0.004057 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003836 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006588 |
|
||
| 3 1 7 1 | 6 1 1 1 | 134 1 | (-) 134 | -0.003149 |
|
||
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005437 |
|
||
| 5 2 1 2 | 23 9 1 1 | 23 63 | (-) 8889 | 0.002931 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003374 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004596 |
|
||
| 2 2 6 2 | 4 2 1 1 | 117 56 | (-) 7982 | -0.003192 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003050 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003953 |
|
||
| 2 2 6 2 | 1 4 1 1 | 114 58 | (-) 8265 | -0.003190 |
|
||
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003347 |
|
||
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005437 |
|
||
| 5 3 1 3 | 8 9 1 1 | 8 78 | (-) 11019 | 0.002931 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003374 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004596 |
|
||
| 1 3 5 3 | 16 2 1 1 | 102 71 | (-) 10112 | -0.003192 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003050 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003953 |
|
||
| 1 3 5 3 | 13 4 1 1 | 99 73 | (-) 10395 | -0.003190 |
|
||
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003347 |
|
||
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003776 |
|
||
| 7 5 3 5 | 11 6 1 1 | 82 90 | (-) 12809 | -0.002772 |
|
||
| 7 5 3 5 | 15 6 1 1 | 86 90 | (-) 12813 | 0.002825 |
|
||
| 1 5 5 5 | 1 2 1 1 | 87 86 | (-) 12242 | -0.003004 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003371 |
|
||
| 3 5 7 5 | 13 3 1 1 | 141 87 | (-) 12439 | -0.002922 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004179 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005773 |
|
||
| 6 6 2 6 | 4 1 1 1 | 60 113 | (+) 16076 | -0.003749 |
|
||
| 6 6 2 6 | 4 1 1 1 | 60 113 | (-) 16076 | -0.004949 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003581 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004778 |
|
||
| 6 6 2 6 | 3 2 1 1 | 59 114 | (+) 16218 | 0.003148 |
|
||
| 6 6 2 6 | 1 3 1 1 | 57 115 | (+) 16359 | -0.002807 |
|
||
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003605 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003001 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003781 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003810 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.003199 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.006265 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004179 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005773 |
|
||
| 5 7 1 7 | 17 1 2 1 | 45 128 | (+) 18206 | -0.003749 |
|
||
| 5 7 1 7 | 17 1 2 1 | 45 128 | (-) 18206 | -0.004949 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003581 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004778 |
|
||
| 5 7 1 7 | 16 2 2 1 | 44 129 | (+) 18348 | 0.003148 |
|
||
| 5 7 1 7 | 14 3 2 1 | 42 130 | (+) 18489 | -0.002807 |
|
||
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003605 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003001 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003781 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.003199 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.006265 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003810 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.006707 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003035 |
|
||
| 2 2 5 1 | 15 5 1 2 | 81 20 | (-) 22591 | 0.003075 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004212 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003286 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.007827 |
|
||
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003888 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003069 |
|
||
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003050 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.003432 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.003559 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.006707 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003035 |
|
||
| 4 3 6 1 | 8 5 1 2 | 89 20 | (-) 36055 | 0.003075 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004212 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003286 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.007827 |
|
||
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003888 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003069 |
|
||
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003050 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.003432 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.003559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.199525
|
||
|
||
|
||
Printed all double excitations greater than 0.002755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2037 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0666 % / 99.7297 %
|
||
|
||
||T1||/||T2|| : 0.0452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.024751 |
|
||
| 3 7 | 1 1 | 129 | | -0.024751 |
|
||
| 6 2 | 1 1 | 57 | | -0.016055 |
|
||
| 7 3 | 1 1 | 72 | | 0.016055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.699021 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.699021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.009026
|
||
|
||
|
||
Printed all double excitations greater than 0.199796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2602 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0662 % / 99.6737 %
|
||
|
||
||T1||/||T2|| : 0.0511
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.024828 |
|
||
| 3 7 | 1 1 | 129 | | -0.024828 |
|
||
| 5 1 | 1 2 | 29 | | -0.021601 |
|
||
| 6 2 | 1 1 | 57 | | 0.016101 |
|
||
| 7 3 | 1 1 | 72 | | 0.016101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.698798 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.698798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.010201
|
||
|
||
|
||
Printed all double excitations greater than 0.199740
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.0764813840 2.0811643257
|
||
2 0.5536234318 15.0648599100
|
||
3 0.7167029163 19.5024784196
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.211488286524514
|
||
@@ 6 2 -198.734346238765255
|
||
@@ 6 3 -198.571266754261643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0812 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.3736 %
|
||
|
||
Double Excitation Contribution : 21.6264 %
|
||
|
||
||T1||/||T2|| : 1.9037
|
||
|
||
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 | 31 | | 0.880598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.438227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.177058
|
||
|
||
Printed all double excitations greater than 0.093008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.5011 %
|
||
|
||
Double Excitation Contribution : 78.4989 %
|
||
|
||
||T1||/||T2|| : 0.5234
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | -0.129813 |
|
||
| 5 2 | 1 1 | 31 | | 0.429201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.839138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
Printed all single excitations greater than 0.092738
|
||
|
||
Printed all double excitations greater than 0.177199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7149 %
|
||
|
||
Double Excitation Contribution : 7.2851 %
|
||
|
||
||T1||/||T2|| : 3.5674
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.934192 |
|
||
| 5 2 | 2 1 | 32 | | 0.198615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.164355 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.083906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.192577
|
||
|
||
Printed all double excitations greater than 0.053982
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.0653166601 1.7773567329
|
||
2 0.4732978898 12.8790907250
|
||
3 0.6962861712 18.9469105239
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.222653010465422
|
||
@@ 6 2 -198.814671780756669
|
||
@@ 6 3 -198.591683499377183
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2563 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1178 % / 4.6259 %
|
||
|
||
||T1||/||T2|| : 4.4811
|
||
|
||
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 | 31 | | 0.968959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.198931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.195199
|
||
|
||
|
||
Printed all double excitations greater than 0.043560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 42.0765 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8199 % / 56.1036 %
|
||
|
||
||T1||/||T2|| : 0.8523
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | -0.219025 |
|
||
| 5 2 | 1 1 | 31 | | 0.579588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.711750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9437
|
||
|
||
|
||
Printed all single excitations greater than 0.129733
|
||
|
||
|
||
Printed all double excitations greater than 0.152215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7208 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3986 % / 1.8806 %
|
||
|
||
||T1||/||T2|| : 6.5479
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.937281 |
|
||
| 5 2 | 2 1 | 32 | | 0.284714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.031350 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.079389 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.041038 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.050275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.197708
|
||
|
||
|
||
Printed all double excitations greater than 0.030194
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.0764813840 2.0811643257
|
||
2 0.5536234318 15.0648599100
|
||
3 0.7167029163 19.5024784196
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.211488286524514
|
||
@@ 7 2 -198.734346238765255
|
||
@@ 7 3 -198.571266754261643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0812 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.3736 %
|
||
|
||
Double Excitation Contribution : 21.6264 %
|
||
|
||
||T1||/||T2|| : 1.9037
|
||
|
||
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 | 39 | | 0.880598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.438227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.177058
|
||
|
||
Printed all double excitations greater than 0.093008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.5011 %
|
||
|
||
Double Excitation Contribution : 78.4989 %
|
||
|
||
||T1||/||T2|| : 0.5234
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | -0.129813 |
|
||
| 5 3 | 1 1 | 39 | | 0.429201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.839138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
Printed all single excitations greater than 0.092738
|
||
|
||
Printed all double excitations greater than 0.177199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7149 %
|
||
|
||
Double Excitation Contribution : 7.2851 %
|
||
|
||
||T1||/||T2|| : 3.5674
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.934192 |
|
||
| 5 3 | 2 1 | 40 | | 0.198615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.164355 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.083906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.192577
|
||
|
||
Printed all double excitations greater than 0.053982
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.0653166601 1.7773567329
|
||
2 0.4732978898 12.8790907250
|
||
3 0.6962861712 18.9469105239
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.222653010465422
|
||
@@ 7 2 -198.814671780756640
|
||
@@ 7 3 -198.591683499377154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2563 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1178 % / 4.6259 %
|
||
|
||
||T1||/||T2|| : 4.4811
|
||
|
||
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 | 39 | | 0.968959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.198931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.195199
|
||
|
||
|
||
Printed all double excitations greater than 0.043560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 42.0765 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8199 % / 56.1036 %
|
||
|
||
||T1||/||T2|| : 0.8523
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | -0.219025 |
|
||
| 5 3 | 1 1 | 39 | | 0.579588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.711750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9437
|
||
|
||
|
||
Printed all single excitations greater than 0.129733
|
||
|
||
|
||
Printed all double excitations greater than 0.152215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7208 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3986 % / 1.8806 %
|
||
|
||
||T1||/||T2|| : 6.5479
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.937281 |
|
||
| 5 3 | 2 1 | 40 | | 0.284714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.031350 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.079389 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.041038 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.050275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.197708
|
||
|
||
|
||
Printed all double excitations greater than 0.030194
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
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 0.2341675384 6.3720228561
|
||
2 0.7134645205 19.4143571877
|
||
3 0.8109616237 22.0673883213
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -199.053802132181772
|
||
@@ 8 2 -198.574505150046377
|
||
@@ 8 3 -198.477008046877984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0515 %
|
||
|
||
Double Excitation Contribution : 99.9485 %
|
||
|
||
||T1||/||T2|| : 0.0227
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.012445 |
|
||
| 3 6 | 1 1 | 55 | | 0.012445 |
|
||
| 6 3 | 1 1 | 32 | | 0.008113 |
|
||
| 7 2 | 1 1 | 17 | | -0.008113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.699751 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.699751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
Printed all single excitations greater than 0.004539
|
||
|
||
Printed all double excitations greater than 0.199948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9255 %
|
||
|
||
Double Excitation Contribution : 99.0745 %
|
||
|
||
||T1||/||T2|| : 0.0967
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.061073 |
|
||
| 3 6 | 1 1 | 55 | | 0.061073 |
|
||
| 6 3 | 1 1 | 32 | | 0.027517 |
|
||
| 7 2 | 1 1 | 17 | | 0.027518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.668916 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.668916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9507
|
||
|
||
Printed all single excitations greater than 0.019241
|
||
|
||
Printed all double excitations greater than 0.199072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7153 %
|
||
|
||
Double Excitation Contribution : 7.2847 %
|
||
|
||
||T1||/||T2|| : 3.5676
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.669232 |
|
||
| 3 6 | 1 1 | 55 | | 0.669198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.125305 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.125311 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | 15508 | 0.066987 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | 29892 | 0.066990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.192578
|
||
|
||
Printed all double excitations greater than 0.053980
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
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 0.2354278413 6.4063174436
|
||
2 0.6293433092 17.1253025865
|
||
3 0.7934109187 21.5898093449
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -199.052541829241193
|
||
@@ 8 2 -198.658626361357420
|
||
@@ 8 3 -198.494558751861604
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2037 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0666 % / 99.7298 %
|
||
|
||
||T1||/||T2|| : 0.0452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.024751 |
|
||
| 3 6 | 1 1 | 55 | | -0.024751 |
|
||
| 6 3 | 1 1 | 32 | | 0.016055 |
|
||
| 7 2 | 1 1 | 17 | | 0.016055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.699021 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.699021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.009026
|
||
|
||
|
||
Printed all double excitations greater than 0.199796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3573 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1006 % / 98.5421 %
|
||
|
||
||T1||/||T2|| : 0.1173
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.069617 |
|
||
| 3 6 | 1 1 | 55 | | 0.069617 |
|
||
| 6 3 | 1 1 | 32 | | -0.038868 |
|
||
| 7 2 | 1 1 | 17 | | 0.038868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.667309 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.667309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9504
|
||
|
||
|
||
Printed all single excitations greater than 0.023301
|
||
|
||
|
||
Printed all double excitations greater than 0.198638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5898 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9502 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3539 % / 1.6959 %
|
||
|
||
||T1||/||T2|| : 6.9128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.678123 |
|
||
| 3 6 | 1 1 | 55 | | 0.678123 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.061519 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.061519 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.030635 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (-) 15508 | 0.033995 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.030635 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (-) 29892 | 0.033995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.197940
|
||
|
||
|
||
Printed all double excitations greater than 0.028634
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.2879696705520018
|
||
Iter. 1: Coupled cluster CC3 energy : -199.3252018172375415
|
||
Iter. 2: Coupled cluster CC3 energy : -199.3197855221665975
|
||
Iter. 3: Coupled cluster CC3 energy : -199.3257474825840916
|
||
Iter. 4: Coupled cluster CC3 energy : -199.3263912119383576
|
||
Iter. 5: Coupled cluster CC3 energy : -199.3263105464280898
|
||
Iter. 6: Coupled cluster CC3 energy : -199.3263779144116086
|
||
Iter. 7: Coupled cluster CC3 energy : -199.3263513306091852
|
||
Iter. 8: Coupled cluster CC3 energy : -199.3263464801760563
|
||
Iter. 9: Coupled cluster CC3 energy : -199.3263569276885789
|
||
Iter. 10: Coupled cluster CC3 energy : -199.3263540346472098
|
||
Iter. 11: Coupled cluster CC3 energy : -199.3263591429691814
|
||
Iter. 12: Coupled cluster CC3 energy : -199.3263592521302314
|
||
Iter. 13: Coupled cluster CC3 energy : -199.3263608632038313
|
||
Iter. 14: Coupled cluster CC3 energy : -199.3263583586286813
|
||
Iter. 15: Coupled cluster CC3 energy : -199.3263588401760842
|
||
Iter. 16: Coupled cluster CC3 energy : -199.3263592019030170
|
||
Iter. 17: Coupled cluster CC3 energy : -199.3263594135833046
|
||
Iter. 18: Coupled cluster CC3 energy : -199.3263593906813469
|
||
Iter. 19: Coupled cluster CC3 energy : -199.3263594624770576
|
||
Iter. 20: Coupled cluster CC3 energy : -199.3263594646879824
|
||
|
||
CC3 energy converged to within 0.10D-07 is -199.326359464688
|
||
Final 2-norm of the CC vector function: 3.07052442D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6622461580
|
||
|
||
Total RSTAR energy: -199.2879696706
|
||
|
||
Total CC3 energy: -199.3263594647
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 54875
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.573165
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0910685599 2.4781015718
|
||
2 0.0938287211 2.5532093801
|
||
3 0.4566437341 12.4259080948
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -199.235290904826911
|
||
@@ 1 2 -199.232530743575950
|
||
@@ 1 3 -198.869715730618566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0490 %
|
||
|
||
Double Excitation Contribution : 99.9510 %
|
||
|
||
||T1||/||T2|| : 0.0221
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.009606 |
|
||
| 3 3 | 1 1 | 70 | | -0.009606 |
|
||
| 6 6 | 1 1 | 113 | | -0.009477 |
|
||
| 6 6 | 5 1 | 117 | | 0.004763 |
|
||
| 7 7 | 1 1 | 128 | | 0.009477 |
|
||
| 7 7 | 5 1 | 132 | | -0.004763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.547318 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.547318 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.424407 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.424407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.004429
|
||
|
||
Printed all double excitations greater than 0.199951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0573 %
|
||
|
||
Double Excitation Contribution : 99.9427 %
|
||
|
||
||T1||/||T2|| : 0.0240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.009676 |
|
||
| 3 3 | 1 1 | 70 | | 0.009676 |
|
||
| 5 5 | 1 1 | 85 | | 0.007977 |
|
||
| 6 6 | 1 1 | 113 | | -0.009737 |
|
||
| 7 7 | 1 1 | 128 | | -0.009737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.536358 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.536358 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.437902 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.437902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.004789
|
||
|
||
Printed all double excitations greater than 0.199943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.4246 %
|
||
|
||
Double Excitation Contribution : 93.5754 %
|
||
|
||
||T1||/||T2|| : 0.2620
|
||
|
||
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 | 28 | | 0.056341 |
|
||
| 1 1 | 2 2 | 29 | | -0.138820 |
|
||
| 1 1 | 3 2 | 30 | | -0.101994 |
|
||
| 5 5 | 1 1 | 85 | | -0.164121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.816585 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.250428 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.250428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9231
|
||
|
||
Printed all single excitations greater than 0.050694
|
||
|
||
Printed all double excitations greater than 0.193469
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.456644
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.094455 2.570241
|
||
2 0.097156 2.643761
|
||
3 0.461185 12.549475
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.461185
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.094326 2.566749
|
||
2 0.097032 2.640374
|
||
3 0.461014 12.544836
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.461014
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.094331 2.566878
|
||
2 0.097037 2.640501
|
||
3 0.461020 12.544981
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.865339875690694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0502 %
|
||
|
||
Double Excitation Contribution : 99.9498 %
|
||
|
||
||T1||/||T2|| : 0.0224
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.009771 |
|
||
| 3 3 | 1 1 | 70 | | -0.009771 |
|
||
| 6 6 | 1 1 | 113 | | -0.009606 |
|
||
| 6 6 | 5 1 | 117 | | 0.004764 |
|
||
| 7 7 | 1 1 | 128 | | 0.009606 |
|
||
| 7 7 | 5 1 | 132 | | -0.004764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.546513 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.546513 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.425297 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.425297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.004481
|
||
|
||
Printed all double excitations greater than 0.199950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0586 %
|
||
|
||
Double Excitation Contribution : 99.9414 %
|
||
|
||
||T1||/||T2|| : 0.0242
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.009846 |
|
||
| 3 3 | 1 1 | 70 | | 0.009846 |
|
||
| 5 5 | 1 1 | 85 | | 0.007998 |
|
||
| 6 6 | 1 1 | 113 | | -0.009870 |
|
||
| 7 7 | 1 1 | 128 | | -0.009870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.535923 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.535923 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.438301 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.438301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.004841
|
||
|
||
Printed all double excitations greater than 0.199941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5450 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.5856 %
|
||
|
||
Double Excitation Contribution : 93.4144 %
|
||
|
||
||T1||/||T2|| : 0.2655
|
||
|
||
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 | 28 | | 0.057071 |
|
||
| 1 1 | 2 2 | 29 | | -0.141361 |
|
||
| 1 1 | 3 2 | 30 | | -0.103331 |
|
||
| 5 5 | 1 1 | 85 | | -0.165503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.823303 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.242159 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.242159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9254
|
||
|
||
Printed all single excitations greater than 0.051325
|
||
|
||
Printed all double excitations greater than 0.193302
|
||
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= 0.097037
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.103849 2.825879
|
||
2 0.106413 2.895650
|
||
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= 0.106413
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.103622 2.819706
|
||
2 0.106190 2.889574
|
||
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= 0.106190
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.103628 2.819851
|
||
2 0.106195 2.889717
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -199.220164307375711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0533 %
|
||
|
||
Double Excitation Contribution : 99.9467 %
|
||
|
||
||T1||/||T2|| : 0.0231
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.010192 |
|
||
| 3 3 | 1 1 | 70 | | -0.010192 |
|
||
| 6 6 | 1 1 | 113 | | -0.009947 |
|
||
| 6 6 | 5 1 | 117 | | 0.004770 |
|
||
| 7 7 | 1 1 | 128 | | 0.009947 |
|
||
| 7 7 | 5 1 | 132 | | -0.004770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.544528 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.544528 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.427469 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.427469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.004617
|
||
|
||
Printed all double excitations greater than 0.199947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0618 %
|
||
|
||
Double Excitation Contribution : 99.9382 %
|
||
|
||
||T1||/||T2|| : 0.0249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.010277 |
|
||
| 3 3 | 1 1 | 70 | | 0.010277 |
|
||
| 5 5 | 1 1 | 85 | | 0.008085 |
|
||
| 6 6 | 1 1 | 113 | | -0.010184 |
|
||
| 7 7 | 1 1 | 128 | | -0.010184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.534837 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.534837 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.439291 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.439291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.004972
|
||
|
||
Printed all double excitations greater than 0.199938
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.103628
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.103689 2.821518
|
||
|
||
Converged root to diff. -0.000061 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -199.222670565442257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0533 %
|
||
|
||
Double Excitation Contribution : 99.9467 %
|
||
|
||
||T1||/||T2|| : 0.0231
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.010192 |
|
||
| 3 3 | 1 1 | 70 | | -0.010192 |
|
||
| 6 6 | 1 1 | 113 | | -0.009947 |
|
||
| 6 6 | 5 1 | 117 | | 0.004770 |
|
||
| 7 7 | 1 1 | 128 | | 0.009947 |
|
||
| 7 7 | 5 1 | 132 | | -0.004770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.544528 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.544528 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.427469 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.427469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.004617
|
||
|
||
Printed all double excitations greater than 0.199947
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.823504
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7736765310 21.0528093385
|
||
2 0.7837781430 21.3276881838
|
||
3 0.7961530054 21.6644253207
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.552682933715090
|
||
@@ 1 2 -198.542581321717108
|
||
@@ 1 3 -198.530206459258011
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 40.6930 %
|
||
|
||
Double Excitation Contribution (+/-): 19.8295 % / 39.4775 %
|
||
|
||
||T1||/||T2|| : 0.8283
|
||
|
||
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 | 28 | | -0.163065 |
|
||
| 2 2 | 1 1 | 55 | | 0.175838 |
|
||
| 3 3 | 1 1 | 70 | | 0.175838 |
|
||
| 5 5 | 1 1 | 85 | | 0.540797 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.306090 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.280743 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.306090 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.280743 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.300886 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.300886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9524
|
||
|
||
|
||
Printed all single excitations greater than 0.127582
|
||
|
||
|
||
Printed all double excitations greater than 0.154022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3277 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3349 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9899 % / 7.6752 %
|
||
|
||
||T1||/||T2|| : 3.2466
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.527984 |
|
||
| 3 3 | 1 1 | 70 | | 0.527984 |
|
||
| 5 5 | 1 1 | 85 | | 0.423928 |
|
||
| 6 6 | 1 1 | 113 | | 0.254278 |
|
||
| 7 7 | 1 1 | 128 | | 0.254278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.091654 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.090279 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.091654 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.090279 |
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.076493 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.067186 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.067186 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.087155 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.087155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
|
||
Printed all single excitations greater than 0.191139
|
||
|
||
|
||
Printed all double excitations greater than 0.058873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8142 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9130 % / 5.2728 %
|
||
|
||
||T1||/||T2|| : 3.8944
|
||
|
||
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 | 28 | | 0.553669 |
|
||
| 2 2 | 1 1 | 55 | | 0.343960 |
|
||
| 3 3 | 1 1 | 70 | | 0.343960 |
|
||
| 5 5 | 1 1 | 85 | | -0.566801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.059225 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.050463 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.059225 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.050463 |
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.132022 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.078083 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.054061 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.054061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
|
||
Printed all single excitations greater than 0.193715
|
||
|
||
|
||
Printed all double excitations greater than 0.049743
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.796153
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.774587 21.077589
|
||
2 0.784012 21.334042
|
||
3 0.796369 21.670316
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.796369
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.774580 21.077407
|
||
2 0.784011 21.334022
|
||
3 0.796369 21.670292
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.529990865124688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 44.4497 %
|
||
|
||
Double Excitation Contribution (+/-): 18.5735 % / 36.9768 %
|
||
|
||
||T1||/||T2|| : 0.8945
|
||
|
||
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 | 28 | | -0.171827 |
|
||
| 2 2 | 1 1 | 55 | | 0.193652 |
|
||
| 3 3 | 1 1 | 70 | | 0.193652 |
|
||
| 5 5 | 1 1 | 85 | | 0.556537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.296047 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.270300 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.296047 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.270300 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.289894 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.289894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9507
|
||
|
||
|
||
Printed all single excitations greater than 0.133341
|
||
|
||
|
||
Printed all double excitations greater than 0.149064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8096 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1439 % / 8.0465 %
|
||
|
||
||T1||/||T2|| : 3.1434
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.531950 |
|
||
| 3 3 | 1 1 | 70 | | 0.531950 |
|
||
| 5 5 | 1 1 | 85 | | 0.408314 |
|
||
| 6 6 | 1 1 | 113 | | 0.256027 |
|
||
| 7 7 | 1 1 | 128 | | 0.256027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.091489 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.060639 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.095849 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.091489 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.060639 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.095849 |
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.073223 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.067075 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.067075 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.093050 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.093050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
|
||
Printed all single excitations greater than 0.190588
|
||
|
||
|
||
Printed all double excitations greater than 0.060631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6703 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7131 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9496 % / 5.3373 %
|
||
|
||
||T1||/||T2|| : 3.8608
|
||
|
||
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 | 28 | | 0.554399 |
|
||
| 2 2 | 1 1 | 55 | | 0.341377 |
|
||
| 3 3 | 1 1 | 70 | | 0.341377 |
|
||
| 5 5 | 1 1 | 85 | | -0.569040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.058282 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.052375 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.058282 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.052375 |
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.132267 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.078143 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.056327 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.056327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
|
||
Printed all single excitations greater than 0.193611
|
||
|
||
|
||
Printed all double excitations greater than 0.050148
|
||
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= 0.784011
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.774979 21.088262
|
||
2 0.784121 21.337016
|
||
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= 0.784121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.774976 21.088179
|
||
2 0.784121 21.337010
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.542238767602782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 46.2554 %
|
||
|
||
Double Excitation Contribution (+/-): 17.9562 % / 35.7884 %
|
||
|
||
||T1||/||T2|| : 0.9277
|
||
|
||
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 | 28 | | -0.175590 |
|
||
| 2 2 | 1 1 | 55 | | 0.202237 |
|
||
| 3 3 | 1 1 | 70 | | 0.202237 |
|
||
| 5 5 | 1 1 | 85 | | 0.563515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.290994 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.265188 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.290994 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.265188 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.284523 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.284523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9498
|
||
|
||
|
||
Printed all single excitations greater than 0.136023
|
||
|
||
|
||
Printed all double excitations greater than 0.146621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5324 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2264 % / 8.2412 %
|
||
|
||
||T1||/||T2|| : 3.0923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.533826 |
|
||
| 3 3 | 1 1 | 70 | | 0.533826 |
|
||
| 5 5 | 1 1 | 85 | | 0.400314 |
|
||
| 6 6 | 1 1 | 113 | | 0.256799 |
|
||
| 7 7 | 1 1 | 128 | | 0.256799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.091437 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.063758 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.098545 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.091437 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.063758 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.098545 |
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.071573 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.067018 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.067018 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.095982 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.095982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.190297
|
||
|
||
|
||
Printed all double excitations greater than 0.061539
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.774976
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.775266 21.096067
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.775266
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.775261 21.095912
|
||
|
||
Converged root to diff. 0.000006 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.551098943385171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.6050 %
|
||
|
||
Double Excitation Contribution (+/-): 17.5114 % / 34.8836 %
|
||
|
||
||T1||/||T2|| : 0.9532
|
||
|
||
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 | 28 | | -0.178557 |
|
||
| 2 2 | 1 1 | 55 | | 0.208539 |
|
||
| 3 3 | 1 1 | 70 | | 0.208539 |
|
||
| 5 5 | 1 1 | 85 | | 0.568508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.287293 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.261232 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.287293 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.261232 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.280371 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.280371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9491
|
||
|
||
|
||
Printed all single excitations greater than 0.137993
|
||
|
||
|
||
Printed all double excitations greater than 0.144769
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.753624
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0365148319 0.9936191209
|
||
2 0.4530488424 12.3280861153
|
||
3 0.7472492232 20.3336857119
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.289844632763788
|
||
@@ 2 2 -198.873310622328432
|
||
@@ 2 3 -198.579110241530628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.9936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.8511 %
|
||
|
||
Double Excitation Contribution : 27.1489 %
|
||
|
||
||T1||/||T2|| : 1.6381
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.848842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.495599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.170706
|
||
|
||
Printed all double excitations greater than 0.104209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.9497 %
|
||
|
||
Double Excitation Contribution : 77.0503 %
|
||
|
||
||T1||/||T2|| : 0.5458
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.460928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.838587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
Printed all single excitations greater than 0.095812
|
||
|
||
Printed all double excitations greater than 0.175557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.8717 %
|
||
|
||
Double Excitation Contribution : 17.1283 %
|
||
|
||
||T1||/||T2|| : 2.1996
|
||
|
||
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 | 31 | | 0.829940 |
|
||
| 5 6 | 2 1 | 82 | | 0.363646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.218531 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.251488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.182068
|
||
|
||
Printed all double excitations greater than 0.082773
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.747249
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.036571 0.995134
|
||
2 0.453291 12.334689
|
||
3 0.747272 20.334311
|
||
|
||
Converged root to diff. -0.000023 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.579087269572483
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.9951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.8705 %
|
||
|
||
Double Excitation Contribution : 27.1295 %
|
||
|
||
||T1||/||T2|| : 1.6389
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.848957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.495408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.170728
|
||
|
||
Printed all double excitations greater than 0.104172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.9397 %
|
||
|
||
Double Excitation Contribution : 77.0603 %
|
||
|
||
||T1||/||T2|| : 0.5456
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.460798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.838614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
Printed all single excitations greater than 0.095791
|
||
|
||
Printed all double excitations greater than 0.175568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.9093 %
|
||
|
||
Double Excitation Contribution : 17.0907 %
|
||
|
||
||T1||/||T2|| : 2.2025
|
||
|
||
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 | 31 | | 0.830113 |
|
||
| 5 6 | 2 1 | 82 | | 0.363765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.218217 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.251152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.182109
|
||
|
||
Printed all double excitations greater than 0.082682
|
||
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= 0.453291
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.038938 1.059562
|
||
2 0.463400 12.609748
|
||
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= 0.463400
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.038861 1.057466
|
||
2 0.463084 12.601160
|
||
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= 0.463084
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.038864 1.057531
|
||
2 0.463094 12.601435
|
||
|
||
Converged root to diff. -0.000010 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.863265231564327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.0575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.6451 %
|
||
|
||
Double Excitation Contribution : 26.3549 %
|
||
|
||
||T1||/||T2|| : 1.6716
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.853487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.487752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.171633
|
||
|
||
Printed all double excitations greater than 0.102674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.5317 %
|
||
|
||
Double Excitation Contribution : 77.4683 %
|
||
|
||
||T1||/||T2|| : 0.5393
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.455379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.839799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
Printed all single excitations greater than 0.094935
|
||
|
||
Printed all double excitations greater than 0.176032
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.038864
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.041786 1.137064
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.041786
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.041768 1.136568
|
||
|
||
Converged root to diff. 0.000018 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -199.284591341181539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.1366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.5515 %
|
||
|
||
Double Excitation Contribution : 25.4485 %
|
||
|
||
||T1||/||T2|| : 1.7116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.858756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.478631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.172686
|
||
|
||
Printed all double excitations greater than 0.100893
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.720944
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0215662613 0.5868478214
|
||
2 0.3707500397 10.0886217768
|
||
3 0.7122641457 19.3816933288
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.304793203419024
|
||
@@ 2 2 -198.955609424962717
|
||
@@ 2 3 -198.614095318945346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.5868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6984 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1314 % / 6.1702 %
|
||
|
||
||T1||/||T2|| : 3.8560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.960718 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.231260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.193596
|
||
|
||
|
||
Printed all double excitations greater than 0.050206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.0179 %
|
||
|
||
Double Excitation Contribution (+/-): 2.4079 % / 54.5742 %
|
||
|
||
||T1||/||T2|| : 0.8689
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 32 | | -0.149618 |
|
||
| 5 6 | 1 1 | 81 | | 0.620620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.710061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
|
||
Printed all single excitations greater than 0.131176
|
||
|
||
|
||
Printed all double excitations greater than 0.150973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1918 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3392 % / 5.4690 %
|
||
|
||
||T1||/||T2|| : 4.0270
|
||
|
||
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 | 31 | | -0.816777 |
|
||
| 5 6 | 2 1 | 82 | | -0.509269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.153126 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.088751 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.096382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.194105
|
||
|
||
|
||
Printed all double excitations greater than 0.048200
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.712264
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.021624 0.588426
|
||
2 0.371103 10.098230
|
||
3 0.712306 19.382829
|
||
|
||
Converged root to diff. -0.000042 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.614053601203921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.5884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7066 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1314 % / 6.1620 %
|
||
|
||
||T1||/||T2|| : 3.8587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.960761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.231092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.193604
|
||
|
||
|
||
Printed all double excitations greater than 0.050173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.0016 %
|
||
|
||
Double Excitation Contribution (+/-): 2.4089 % / 54.5895 %
|
||
|
||
||T1||/||T2|| : 0.8686
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 32 | | -0.149785 |
|
||
| 5 6 | 1 1 | 81 | | 0.620424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.710127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9548
|
||
|
||
|
||
Printed all single excitations greater than 0.131151
|
||
|
||
|
||
Printed all double excitations greater than 0.150995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2102 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3387 % / 5.4511 %
|
||
|
||
||T1||/||T2|| : 4.0338
|
||
|
||
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 | 31 | | -0.816896 |
|
||
| 5 6 | 2 1 | 82 | | -0.509251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.152788 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.088577 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.096233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.194124
|
||
|
||
|
||
Printed all double excitations greater than 0.048124
|
||
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= 0.371103
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.023686 0.644532
|
||
2 0.383458 10.434418
|
||
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= 0.383458
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.023616 0.642614
|
||
2 0.383056 10.423498
|
||
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= 0.383056
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.023617 0.642651
|
||
2 0.383069 10.423835
|
||
|
||
Converged root to diff. -0.000012 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.943290561859328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.6427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9743 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1313 % / 5.8944 %
|
||
|
||
||T1||/||T2|| : 3.9491
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.962165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.225559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.193881
|
||
|
||
|
||
Printed all double excitations greater than 0.049095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 42.4329 %
|
||
|
||
Double Excitation Contribution (+/-): 2.4307 % / 55.1364 %
|
||
|
||
||T1||/||T2|| : 0.8585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 32 | | -0.155682 |
|
||
| 5 6 | 1 1 | 81 | | 0.613394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.712580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9530
|
||
|
||
|
||
Printed all single excitations greater than 0.130281
|
||
|
||
|
||
Printed all double excitations greater than 0.151746
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.023617
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.025503 0.693973
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.025503
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.025502 0.693932
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -199.300857942329316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.6939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1977 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1313 % / 5.6710 %
|
||
|
||
||T1||/||T2|| : 4.0292
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.963331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.220827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.194111
|
||
|
||
|
||
Printed all double excitations greater than 0.048176
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.753624
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0365148319 0.9936191209
|
||
2 0.4530488424 12.3280861153
|
||
3 0.7472492232 20.3336857119
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.289844632763760
|
||
@@ 3 2 -198.873310622328432
|
||
@@ 3 3 -198.579110241530628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.9936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.8511 %
|
||
|
||
Double Excitation Contribution : 27.1489 %
|
||
|
||
||T1||/||T2|| : 1.6381
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.848842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.495599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.170706
|
||
|
||
Printed all double excitations greater than 0.104209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.9497 %
|
||
|
||
Double Excitation Contribution : 77.0503 %
|
||
|
||
||T1||/||T2|| : 0.5458
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.460928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.838587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
Printed all single excitations greater than 0.095812
|
||
|
||
Printed all double excitations greater than 0.175557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.8717 %
|
||
|
||
Double Excitation Contribution : 17.1283 %
|
||
|
||
||T1||/||T2|| : 2.1996
|
||
|
||
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 | 39 | | 0.829940 |
|
||
| 5 7 | 2 1 | 90 | | 0.363646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.218531 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.251488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.182068
|
||
|
||
Printed all double excitations greater than 0.082773
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.747249
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.036571 0.995134
|
||
2 0.453291 12.334689
|
||
3 0.747272 20.334311
|
||
|
||
Converged root to diff. -0.000023 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.579087269572511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.9951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.8705 %
|
||
|
||
Double Excitation Contribution : 27.1295 %
|
||
|
||
||T1||/||T2|| : 1.6389
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.848957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.495408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.170728
|
||
|
||
Printed all double excitations greater than 0.104172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.9397 %
|
||
|
||
Double Excitation Contribution : 77.0603 %
|
||
|
||
||T1||/||T2|| : 0.5456
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.460798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.838614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
Printed all single excitations greater than 0.095791
|
||
|
||
Printed all double excitations greater than 0.175568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.9093 %
|
||
|
||
Double Excitation Contribution : 17.0907 %
|
||
|
||
||T1||/||T2|| : 2.2025
|
||
|
||
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 | 39 | | 0.830113 |
|
||
| 5 7 | 2 1 | 90 | | 0.363765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.218217 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.251152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.182109
|
||
|
||
Printed all double excitations greater than 0.082682
|
||
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= 0.453291
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.038938 1.059562
|
||
2 0.463400 12.609748
|
||
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= 0.463400
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.038861 1.057466
|
||
2 0.463084 12.601160
|
||
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= 0.463084
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.038864 1.057531
|
||
2 0.463094 12.601435
|
||
|
||
Converged root to diff. -0.000010 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.863265231564355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.0575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.6451 %
|
||
|
||
Double Excitation Contribution : 26.3549 %
|
||
|
||
||T1||/||T2|| : 1.6716
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.853487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.487752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.171633
|
||
|
||
Printed all double excitations greater than 0.102674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.5317 %
|
||
|
||
Double Excitation Contribution : 77.4683 %
|
||
|
||
||T1||/||T2|| : 0.5393
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.455379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.839799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
Printed all single excitations greater than 0.094935
|
||
|
||
Printed all double excitations greater than 0.176032
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.038864
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.041786 1.137064
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.041786
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.041768 1.136568
|
||
|
||
Converged root to diff. 0.000018 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -199.284591341181539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.1366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.5515 %
|
||
|
||
Double Excitation Contribution : 25.4485 %
|
||
|
||
||T1||/||T2|| : 1.7116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.858756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.478631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.172686
|
||
|
||
Printed all double excitations greater than 0.100893
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.720944
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0215662613 0.5868478214
|
||
2 0.3707500397 10.0886217768
|
||
3 0.7122641457 19.3816933288
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.304793203419024
|
||
@@ 3 2 -198.955609424962717
|
||
@@ 3 3 -198.614095318945346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.5868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6984 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1314 % / 6.1702 %
|
||
|
||
||T1||/||T2|| : 3.8560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.960718 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.231260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.193596
|
||
|
||
|
||
Printed all double excitations greater than 0.050206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.0179 %
|
||
|
||
Double Excitation Contribution (+/-): 2.4079 % / 54.5742 %
|
||
|
||
||T1||/||T2|| : 0.8689
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 40 | | -0.149618 |
|
||
| 5 7 | 1 1 | 89 | | 0.620620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.710061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
|
||
Printed all single excitations greater than 0.131176
|
||
|
||
|
||
Printed all double excitations greater than 0.150973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1918 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3392 % / 5.4690 %
|
||
|
||
||T1||/||T2|| : 4.0270
|
||
|
||
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 | 39 | | -0.816777 |
|
||
| 5 7 | 2 1 | 90 | | -0.509269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.153126 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.088751 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.096382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.194105
|
||
|
||
|
||
Printed all double excitations greater than 0.048200
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.712264
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.021624 0.588426
|
||
2 0.371103 10.098230
|
||
3 0.712306 19.382829
|
||
|
||
Converged root to diff. -0.000042 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.614053601203921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.5884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7066 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1314 % / 6.1620 %
|
||
|
||
||T1||/||T2|| : 3.8587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.960761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.231092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.193604
|
||
|
||
|
||
Printed all double excitations greater than 0.050173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.0016 %
|
||
|
||
Double Excitation Contribution (+/-): 2.4089 % / 54.5895 %
|
||
|
||
||T1||/||T2|| : 0.8686
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 40 | | -0.149785 |
|
||
| 5 7 | 1 1 | 89 | | 0.620424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.710127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9548
|
||
|
||
|
||
Printed all single excitations greater than 0.131151
|
||
|
||
|
||
Printed all double excitations greater than 0.150995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2102 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3387 % / 5.4511 %
|
||
|
||
||T1||/||T2|| : 4.0338
|
||
|
||
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 | 39 | | -0.816896 |
|
||
| 5 7 | 2 1 | 90 | | -0.509251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.152788 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.088577 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.096233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.194124
|
||
|
||
|
||
Printed all double excitations greater than 0.048124
|
||
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= 0.371103
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.023686 0.644532
|
||
2 0.383458 10.434418
|
||
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= 0.383458
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.023616 0.642614
|
||
2 0.383056 10.423498
|
||
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= 0.383056
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.023617 0.642651
|
||
2 0.383069 10.423835
|
||
|
||
Converged root to diff. -0.000012 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.943290561859357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.6427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9743 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1313 % / 5.8944 %
|
||
|
||
||T1||/||T2|| : 3.9491
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.962165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.225559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.193881
|
||
|
||
|
||
Printed all double excitations greater than 0.049095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 42.4329 %
|
||
|
||
Double Excitation Contribution (+/-): 2.4307 % / 55.1364 %
|
||
|
||
||T1||/||T2|| : 0.8585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 40 | | -0.155682 |
|
||
| 5 7 | 1 1 | 89 | | 0.613394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.712580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9530
|
||
|
||
|
||
Printed all single excitations greater than 0.130281
|
||
|
||
|
||
Printed all double excitations greater than 0.151746
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.023617
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.025503 0.693973
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.025503
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.025502 0.693932
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -199.300857942329316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.6939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1977 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1313 % / 5.6710 %
|
||
|
||
||T1||/||T2|| : 4.0292
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.963331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.220827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.194111
|
||
|
||
|
||
Printed all double excitations greater than 0.048176
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.845444
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0823448402 2.2407170834
|
||
2 0.4533448148 12.3361399339
|
||
3 0.7885202541 21.4567275912
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -199.244014624523601
|
||
@@ 4 2 -198.873014649933310
|
||
@@ 4 3 -198.537839210606307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2407 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0234 %
|
||
|
||
Double Excitation Contribution : 99.9766 %
|
||
|
||
||T1||/||T2|| : 0.0153
|
||
|
||
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 | 32 | | -0.006533 |
|
||
| 3 2 | 1 1 | 17 | | -0.006533 |
|
||
| 6 7 | 1 1 | 70 | | 0.006493 |
|
||
| 6 7 | 5 1 | 74 | | -0.003403 |
|
||
| 7 6 | 1 1 | 55 | | 0.006493 |
|
||
| 7 6 | 5 1 | 59 | | -0.003403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.785150 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.602133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
Printed all single excitations greater than 0.003057
|
||
|
||
Printed all double excitations greater than 0.199977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0477 %
|
||
|
||
Double Excitation Contribution : 99.9523 %
|
||
|
||
||T1||/||T2|| : 0.0218
|
||
|
||
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 | 32 | | -0.011657 |
|
||
| 3 2 | 1 1 | 17 | | -0.011657 |
|
||
| 6 7 | 1 1 | 70 | | -0.007199 |
|
||
| 7 6 | 1 1 | 55 | | -0.007199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.594965 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.775783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.004368
|
||
|
||
Printed all double excitations greater than 0.199952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1709 %
|
||
|
||
Double Excitation Contribution : 99.8291 %
|
||
|
||
||T1||/||T2|| : 0.0414
|
||
|
||
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 | 32 | | 0.026233 |
|
||
| 3 2 | 1 1 | 17 | | -0.026233 |
|
||
| 6 7 | 1 1 | 70 | | 0.011797 |
|
||
| 7 6 | 1 1 | 55 | | -0.011797 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 6 2 | 1 9 1 1 | 81 39 | 4489 | 0.475516 |
|
||
| 4 5 2 6 | 1 9 1 1 | 31 89 | 10239 | -0.475516 |
|
||
| 4 5 6 2 | 1 9 1 1 | 82 39 | 29874 | 0.494702 |
|
||
| 8 1 2 6 | 1 9 1 1 | 31 90 | 35739 | -0.494702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.008268
|
||
|
||
Printed all double excitations greater than 0.199829
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.788520
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.084274 2.293208
|
||
2 0.458870 12.486494
|
||
3 0.790756 21.517577
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.790756
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.084199 2.291178
|
||
2 0.458658 12.480728
|
||
3 0.790670 21.515229
|
||
|
||
Converged root to diff. 0.000086 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.535689311144296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0238 %
|
||
|
||
Double Excitation Contribution : 99.9762 %
|
||
|
||
||T1||/||T2|| : 0.0154
|
||
|
||
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 | 32 | | -0.006611 |
|
||
| 3 2 | 1 1 | 17 | | -0.006611 |
|
||
| 6 7 | 1 1 | 70 | | 0.006561 |
|
||
| 6 7 | 5 1 | 74 | | -0.003402 |
|
||
| 7 6 | 1 1 | 55 | | 0.006561 |
|
||
| 7 6 | 5 1 | 59 | | -0.003402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.784369 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.603081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.003082
|
||
|
||
Printed all double excitations greater than 0.199976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0504 %
|
||
|
||
Double Excitation Contribution : 99.9496 %
|
||
|
||
||T1||/||T2|| : 0.0225
|
||
|
||
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 | 32 | | -0.012027 |
|
||
| 3 2 | 1 1 | 17 | | -0.012027 |
|
||
| 6 7 | 1 1 | 70 | | -0.007460 |
|
||
| 7 6 | 1 1 | 55 | | -0.007460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.595458 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.774623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.004490
|
||
|
||
Printed all double excitations greater than 0.199950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1884 %
|
||
|
||
Double Excitation Contribution : 99.8116 %
|
||
|
||
||T1||/||T2|| : 0.0434
|
||
|
||
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 | 32 | | 0.027626 |
|
||
| 3 2 | 1 1 | 17 | | -0.027626 |
|
||
| 6 7 | 1 1 | 70 | | 0.012279 |
|
||
| 7 6 | 1 1 | 55 | | -0.012279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 6 2 | 1 9 1 1 | 81 39 | 4489 | 0.475895 |
|
||
| 4 5 2 6 | 1 9 1 1 | 31 89 | 10239 | -0.475895 |
|
||
| 4 5 6 2 | 1 9 1 1 | 82 39 | 29874 | 0.494149 |
|
||
| 8 1 2 6 | 1 9 1 1 | 31 90 | 35739 | -0.494149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.008680
|
||
|
||
Printed all double excitations greater than 0.199812
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.458658
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.094397 2.568662
|
||
2 0.485988 13.224394
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.485988
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.093619 2.547496
|
||
2 0.484007 13.170488
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.484007
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.093675 2.549039
|
||
2 0.484152 13.174434
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.484152
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.093671 2.548926
|
||
2 0.484141 13.174142
|
||
|
||
Converged root to diff. 0.000011 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.842218640686639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0255 %
|
||
|
||
Double Excitation Contribution : 99.9745 %
|
||
|
||
||T1||/||T2|| : 0.0160
|
||
|
||
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 | 32 | | -0.006958 |
|
||
| 3 2 | 1 1 | 17 | | -0.006958 |
|
||
| 6 7 | 1 1 | 70 | | 0.006843 |
|
||
| 6 7 | 5 1 | 74 | | -0.003403 |
|
||
| 7 6 | 1 1 | 55 | | 0.006843 |
|
||
| 7 6 | 5 1 | 59 | | -0.003403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.780898 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.607251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
Printed all single excitations greater than 0.003194
|
||
|
||
Printed all double excitations greater than 0.199975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1741 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0649 %
|
||
|
||
Double Excitation Contribution : 99.9351 %
|
||
|
||
||T1||/||T2|| : 0.0255
|
||
|
||
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 | 32 | | -0.013858 |
|
||
| 3 2 | 1 1 | 17 | | -0.013858 |
|
||
| 6 7 | 1 1 | 70 | | -0.008738 |
|
||
| 7 6 | 1 1 | 55 | | -0.008738 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.597439 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.769315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.005094
|
||
|
||
Printed all double excitations greater than 0.199935
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.093671
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.103930 2.828075
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.103930
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.103681 2.821316
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.103681
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.103688 2.821480
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -199.222671961679112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0272 %
|
||
|
||
Double Excitation Contribution : 99.9728 %
|
||
|
||
||T1||/||T2|| : 0.0165
|
||
|
||
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 | 32 | | -0.007282 |
|
||
| 3 2 | 1 1 | 17 | | -0.007282 |
|
||
| 6 7 | 1 1 | 70 | | 0.007107 |
|
||
| 6 7 | 5 1 | 74 | | -0.003408 |
|
||
| 7 6 | 1 1 | 55 | | 0.007107 |
|
||
| 7 6 | 5 1 | 59 | | -0.003408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.777945 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.610740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
Printed all single excitations greater than 0.003299
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.823505
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0789668791 2.1487980884
|
||
2 0.3667872862 9.9807897694
|
||
3 0.7754373166 21.1007227538
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -199.247392585539245
|
||
@@ 4 2 -198.959572178439288
|
||
@@ 4 3 -198.550922148050972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0906 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0700 % / 99.8394 %
|
||
|
||
||T1||/||T2|| : 0.0301
|
||
|
||
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 | 32 | | 0.012313 |
|
||
| 3 2 | 1 1 | 17 | | -0.012313 |
|
||
| 6 7 | 1 1 | 70 | | -0.013159 |
|
||
| 6 7 | 5 1 | 74 | | 0.007017 |
|
||
| 7 6 | 1 1 | 55 | | 0.013159 |
|
||
| 7 6 | 5 1 | 59 | | -0.007017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.814801 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.559924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.006020
|
||
|
||
|
||
Printed all double excitations greater than 0.199909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9808 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1391 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0866 % / 99.7743 %
|
||
|
||
||T1||/||T2|| : 0.0373
|
||
|
||
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 | 32 | | 0.020082 |
|
||
| 3 2 | 1 1 | 17 | | -0.020082 |
|
||
| 6 7 | 1 1 | 70 | | 0.010555 |
|
||
| 7 6 | 1 1 | 55 | | -0.010555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.552750 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.806419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.007458
|
||
|
||
|
||
Printed all double excitations greater than 0.199861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0283 %
|
||
|
||
Double Excitation Contribution (+/-): 32.3771 % / 67.5946 %
|
||
|
||
||T1||/||T2|| : 0.0168
|
||
|
||
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 | 32 | | -0.004347 |
|
||
| 2 3 | 7 1 | 38 | | 0.004792 |
|
||
| 3 2 | 1 1 | 17 | | -0.004335 |
|
||
| 3 2 | 7 1 | 23 | | 0.004791 |
|
||
| 6 7 | 1 1 | 70 | | -0.007918 |
|
||
| 6 7 | 7 1 | 76 | | 0.003737 |
|
||
| 7 6 | 1 1 | 55 | | -0.007914 |
|
||
| 7 6 | 7 1 | 61 | | 0.003736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 6 2 | 1 9 1 1 | 81 39 | (+) 4489 | 0.392681 |
|
||
| 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | 0.383494 |
|
||
| 4 5 2 6 | 1 9 1 1 | 31 89 | (+) 10239 | 0.392681 |
|
||
| 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | -0.383409 |
|
||
| 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | 0.401337 |
|
||
| 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | -0.401426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
|
||
Printed all single excitations greater than 0.003364
|
||
|
||
|
||
Printed all double excitations greater than 0.199972
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.775437
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.080659 2.194854
|
||
2 0.371578 10.111154
|
||
3 0.777329 21.152207
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.777329
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.080594 2.193072
|
||
2 0.371393 10.106128
|
||
3 0.777256 21.150211
|
||
|
||
Converged root to diff. 0.000073 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.549103496492847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0918 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0697 % / 99.8385 %
|
||
|
||
||T1||/||T2|| : 0.0303
|
||
|
||
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 | 32 | | 0.012436 |
|
||
| 3 2 | 1 1 | 17 | | -0.012436 |
|
||
| 6 7 | 1 1 | 70 | | -0.013272 |
|
||
| 6 7 | 5 1 | 74 | | 0.007013 |
|
||
| 7 6 | 1 1 | 55 | | 0.013272 |
|
||
| 7 6 | 5 1 | 59 | | -0.007013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.813548 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.561670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.006061
|
||
|
||
|
||
Printed all double excitations greater than 0.199908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1454 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0867 % / 99.7679 %
|
||
|
||
||T1||/||T2|| : 0.0382
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.020594 |
|
||
| 3 2 | 1 1 | 17 | | -0.020594 |
|
||
| 6 7 | 1 1 | 70 | | 0.010939 |
|
||
| 7 6 | 1 1 | 55 | | -0.010939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.554106 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.804832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.007626
|
||
|
||
|
||
Printed all double excitations greater than 0.199855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0301 %
|
||
|
||
Double Excitation Contribution (+/-): 32.2978 % / 67.6721 %
|
||
|
||
||T1||/||T2|| : 0.0174
|
||
|
||
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 | 32 | | -0.004794 |
|
||
| 2 3 | 7 1 | 38 | | 0.004795 |
|
||
| 3 2 | 1 1 | 17 | | -0.004786 |
|
||
| 3 2 | 7 1 | 23 | | 0.004795 |
|
||
| 6 7 | 1 1 | 70 | | -0.008235 |
|
||
| 6 7 | 7 1 | 76 | | 0.003741 |
|
||
| 7 6 | 1 1 | 55 | | -0.008232 |
|
||
| 7 6 | 7 1 | 61 | | 0.003741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 6 2 | 1 9 1 1 | 81 39 | (+) 4489 | 0.392148 |
|
||
| 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | 0.383894 |
|
||
| 4 5 2 6 | 1 9 1 1 | 31 89 | (+) 10239 | 0.392150 |
|
||
| 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | -0.383794 |
|
||
| 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | 0.401409 |
|
||
| 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | -0.401514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
|
||
Printed all single excitations greater than 0.003471
|
||
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.371393
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.093247 2.537389
|
||
2 0.404883 11.017422
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.404883
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.092300 2.511607
|
||
2 0.402509 10.952824
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.402509
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.092367 2.513444
|
||
2 0.402679 10.957451
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.402679
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.092363 2.513312
|
||
2 0.402667 10.957117
|
||
|
||
Converged root to diff. 0.000012 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.923692801801820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0998 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0681 % / 99.8321 %
|
||
|
||
||T1||/||T2|| : 0.0316
|
||
|
||
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 | 32 | | 0.013219 |
|
||
| 3 2 | 1 1 | 17 | | -0.013219 |
|
||
| 6 7 | 1 1 | 70 | | -0.013966 |
|
||
| 6 7 | 5 1 | 74 | | 0.006990 |
|
||
| 7 6 | 1 1 | 55 | | 0.013966 |
|
||
| 7 6 | 5 1 | 59 | | -0.006990 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.805866 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.572191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.006320
|
||
|
||
|
||
Printed all double excitations greater than 0.199900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1931 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0872 % / 99.7197 %
|
||
|
||
||T1||/||T2|| : 0.0440
|
||
|
||
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 | 32 | | 0.024108 |
|
||
| 3 2 | 1 1 | 17 | | -0.024108 |
|
||
| 6 7 | 1 1 | 70 | | 0.013537 |
|
||
| 7 6 | 1 1 | 55 | | -0.013537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.561928 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.794824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.008790
|
||
|
||
|
||
Printed all double excitations greater than 0.199807
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.092363
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.100605 2.737612
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.100605
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.100400 2.732032
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.100400
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.100405 2.732171
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -199.225954023676280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1050 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0671 % / 99.8279 %
|
||
|
||
||T1||/||T2|| : 0.0324
|
||
|
||
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 | 32 | | 0.013700 |
|
||
| 3 2 | 1 1 | 17 | | -0.013700 |
|
||
| 6 7 | 1 1 | 70 | | -0.014387 |
|
||
| 6 7 | 5 1 | 74 | | 0.006984 |
|
||
| 7 6 | 1 1 | 55 | | 0.014387 |
|
||
| 7 6 | 5 1 | 59 | | -0.006984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.801675 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.577787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.006480
|
||
|
||
|
||
Printed all double excitations greater than 0.199895
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
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= 0.755396
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3964151775 10.7870057015
|
||
2 0.4550219561 12.3817772709
|
||
3 0.5417403442 14.7415046484
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.929944287192114
|
||
@@ 5 2 -198.871337508605933
|
||
@@ 5 3 -198.784619120475526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.8323 %
|
||
|
||
Double Excitation Contribution : 16.1677 %
|
||
|
||
||T1||/||T2|| : 2.2771
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.880604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.242152 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.242152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9448
|
||
|
||
Printed all single excitations greater than 0.183120
|
||
|
||
Printed all double excitations greater than 0.080418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0518 %
|
||
|
||
Double Excitation Contribution : 99.9482 %
|
||
|
||
||T1||/||T2|| : 0.0228
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.011810 |
|
||
| 3 7 | 1 1 | 129 | | 0.011810 |
|
||
| 6 2 | 1 1 | 57 | | -0.008173 |
|
||
| 7 3 | 1 1 | 72 | | 0.008173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.690389 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.690389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.004553
|
||
|
||
Printed all double excitations greater than 0.199948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.3758 %
|
||
|
||
Double Excitation Contribution : 87.6242 %
|
||
|
||
||T1||/||T2|| : 0.3758
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.097258 |
|
||
| 5 1 | 1 2 | 29 | | 0.326882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.632053 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.632053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9567
|
||
|
||
Printed all single excitations greater than 0.070359
|
||
|
||
Printed all double excitations greater than 0.187216
|
||
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= 0.541740
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.404308 11.001777
|
||
2 0.473110 12.873970
|
||
3 0.556698 15.148522
|
||
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= 0.556698
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.403816 10.988380
|
||
2 0.471946 12.842301
|
||
3 0.555733 15.122264
|
||
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= 0.555733
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.403844 10.989158
|
||
2 0.472022 12.844378
|
||
3 0.555796 15.123971
|
||
|
||
Converged root to diff. -0.000063 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.770563745701992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.7864 %
|
||
|
||
Double Excitation Contribution : 15.2136 %
|
||
|
||
||T1||/||T2|| : 2.3607
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.882463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.081586 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.230293 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.230293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9442
|
||
|
||
Printed all single excitations greater than 0.184159
|
||
|
||
Printed all double excitations greater than 0.078009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0618 %
|
||
|
||
Double Excitation Contribution : 99.9382 %
|
||
|
||
||T1||/||T2|| : 0.0249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.013178 |
|
||
| 3 7 | 1 1 | 129 | | 0.013178 |
|
||
| 6 2 | 1 1 | 57 | | -0.008927 |
|
||
| 7 3 | 1 1 | 72 | | 0.008927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.688986 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.688986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.004972
|
||
|
||
Printed all double excitations greater than 0.199938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.1009 %
|
||
|
||
Double Excitation Contribution : 88.8991 %
|
||
|
||
||T1||/||T2|| : 0.3534
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.100780 |
|
||
| 5 1 | 1 2 | 29 | | 0.305758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.635757 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.635757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
Printed all single excitations greater than 0.066636
|
||
|
||
Printed all double excitations greater than 0.188573
|
||
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= 0.472022
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406510 11.061709
|
||
2 0.478360 13.016831
|
||
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= 0.478360
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406315 11.056403
|
||
2 0.477894 13.004164
|
||
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= 0.477894
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406328 11.056747
|
||
2 0.477929 13.005107
|
||
|
||
Converged root to diff. -0.000035 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.848430568173200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.0961 %
|
||
|
||
Double Excitation Contribution : 14.9039 %
|
||
|
||
||T1||/||T2|| : 2.3895
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.882985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.082733 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.078396 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.226289 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.226289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9461
|
||
|
||
Printed all single excitations greater than 0.184495
|
||
|
||
Printed all double excitations greater than 0.077211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0656 %
|
||
|
||
Double Excitation Contribution : 99.9344 %
|
||
|
||
||T1||/||T2|| : 0.0256
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.013667 |
|
||
| 3 7 | 1 1 | 129 | | 0.013667 |
|
||
| 6 2 | 1 1 | 57 | | -0.009199 |
|
||
| 7 3 | 1 1 | 72 | | 0.009199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.688489 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.688489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.005123
|
||
|
||
Printed all double excitations greater than 0.199934
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.406328
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.408446 11.114384
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.408446
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.408385 11.112734
|
||
|
||
Converged root to diff. 0.000061 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.917973983684249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.3525 %
|
||
|
||
Double Excitation Contribution : 14.6475 %
|
||
|
||
||T1||/||T2|| : 2.4139
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.883384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.083695 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.079188 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.222916 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.222916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9450
|
||
|
||
Printed all single excitations greater than 0.184773
|
||
|
||
Printed all double excitations greater than 0.076544
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
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= 0.236222
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0520733151 1.4169869831
|
||
2 0.1061418208 2.8882658653
|
||
3 0.1071202139 2.9148892966
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.274286149629916
|
||
@@ 5 2 -199.220217643933580
|
||
@@ 5 3 -199.219239250805231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4540 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1095 % / 0.4365 %
|
||
|
||
||T1||/||T2|| : 13.4959
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.988377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003147 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008551 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007204 |
|
||
| 5 1 1 1 | 2 1 2 1 | 30 1 | (-) 30 | 0.010888 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008352 |
|
||
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.005028 |
|
||
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | -0.005965 |
|
||
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005818 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007796 |
|
||
| 5 1 1 1 | 1 2 2 1 | 29 2 | (-) 172 | -0.003066 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010398 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 4006 | 0.008929 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.004133 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004418 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004418 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006598 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010255 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.011868 |
|
||
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005395 |
|
||
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.004323 |
|
||
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005281 |
|
||
| 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003969 |
|
||
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003735 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007796 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.005551 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.002968 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003569 |
|
||
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003735 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003271 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003174 |
|
||
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.002987 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003043 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003400 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004299 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003043 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003400 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004299 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003961 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006989 |
|
||
| 2 1 6 1 | 6 1 1 1 | 119 1 | (-) 119 | -0.003251 |
|
||
| 2 1 6 1 | 5 1 1 2 | 118 28 | (+) 3979 | 0.003844 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003961 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006989 |
|
||
| 3 1 7 1 | 6 1 1 1 | 134 1 | (-) 134 | -0.003251 |
|
||
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005496 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003607 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004625 |
|
||
| 2 2 6 2 | 4 2 1 1 | 117 56 | (-) 7982 | -0.003070 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003107 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003861 |
|
||
| 2 2 6 2 | 1 4 1 1 | 114 58 | (-) 8265 | -0.003148 |
|
||
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003336 |
|
||
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005496 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003607 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004625 |
|
||
| 1 3 5 3 | 16 2 1 1 | 102 71 | (-) 10112 | -0.003070 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003107 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003861 |
|
||
| 1 3 5 3 | 13 4 1 1 | 99 73 | (-) 10395 | -0.003148 |
|
||
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003336 |
|
||
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003748 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003272 |
|
||
| 3 5 7 5 | 13 3 1 1 | 141 87 | (-) 12439 | -0.002995 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004573 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005940 |
|
||
| 6 6 2 6 | 4 1 1 1 | 60 113 | (+) 16076 | -0.003956 |
|
||
| 6 6 2 6 | 4 1 1 1 | 60 113 | (-) 16076 | -0.004939 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003682 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004698 |
|
||
| 6 6 2 6 | 3 2 1 1 | 59 114 | (+) 16218 | 0.003335 |
|
||
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003630 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003067 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003812 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003950 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.003428 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.006778 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004573 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005940 |
|
||
| 5 7 1 7 | 17 1 2 1 | 45 128 | (+) 18206 | -0.003956 |
|
||
| 5 7 1 7 | 17 1 2 1 | 45 128 | (-) 18206 | -0.004939 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003682 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004698 |
|
||
| 5 7 1 7 | 16 2 2 1 | 44 129 | (+) 18348 | 0.003335 |
|
||
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003630 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003067 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003812 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.003428 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.006778 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003950 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007652 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003205 |
|
||
| 2 2 5 1 | 15 5 1 2 | 81 20 | (-) 22591 | 0.003114 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004607 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003491 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009009 |
|
||
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003963 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003361 |
|
||
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003205 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013813 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003663 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.003799 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007652 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003205 |
|
||
| 4 3 6 1 | 8 5 1 2 | 89 20 | (-) 36055 | 0.003114 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004607 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003491 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009009 |
|
||
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003963 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003361 |
|
||
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003205 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013813 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003663 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.003799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.199453
|
||
|
||
|
||
Printed all double excitations greater than 0.002956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1127 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0659 % / 99.8214 %
|
||
|
||
||T1||/||T2|| : 0.0336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.017027 |
|
||
| 3 7 | 1 1 | 129 | | -0.017027 |
|
||
| 6 2 | 1 1 | 57 | | -0.012011 |
|
||
| 7 3 | 1 1 | 72 | | 0.012011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.699063 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.699063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.006715
|
||
|
||
|
||
Printed all double excitations greater than 0.199887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6749 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0657 % / 99.2593 %
|
||
|
||
||T1||/||T2|| : 0.0824
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | -0.074345 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.697070 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.697070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.016431
|
||
|
||
|
||
Printed all double excitations greater than 0.199324
|
||
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= 0.107120
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.052205 1.420558
|
||
2 0.109290 2.973940
|
||
3 0.110259 3.000299
|
||
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= 0.110259
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.052202 1.420498
|
||
2 0.109216 2.971914
|
||
3 0.110185 2.998280
|
||
|
||
Converged root to diff. 0.000074 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -199.216174712301239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4590 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1093 % / 0.4317 %
|
||
|
||
||T1||/||T2|| : 13.5587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.988390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003145 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008529 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007186 |
|
||
| 5 1 1 1 | 2 1 2 1 | 30 1 | (-) 30 | 0.010867 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008343 |
|
||
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.005021 |
|
||
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | -0.005962 |
|
||
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005815 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007795 |
|
||
| 5 1 1 1 | 1 2 2 1 | 29 2 | (-) 172 | -0.003065 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010381 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 4006 | 0.008919 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.004126 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004406 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004406 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006589 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010229 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.011854 |
|
||
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005389 |
|
||
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.004320 |
|
||
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005278 |
|
||
| 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003967 |
|
||
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003741 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007795 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.005539 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.002961 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003564 |
|
||
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003741 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003266 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003170 |
|
||
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.002985 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003023 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003391 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004287 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003023 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003391 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004287 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003963 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006975 |
|
||
| 2 1 6 1 | 6 1 1 1 | 119 1 | (-) 119 | -0.003246 |
|
||
| 2 1 6 1 | 5 1 1 2 | 118 28 | (+) 3979 | 0.003850 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003963 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006975 |
|
||
| 3 1 7 1 | 6 1 1 1 | 134 1 | (-) 134 | -0.003246 |
|
||
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005503 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003595 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004627 |
|
||
| 2 2 6 2 | 4 2 1 1 | 117 56 | (-) 7982 | -0.003077 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003103 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003866 |
|
||
| 2 2 6 2 | 1 4 1 1 | 114 58 | (-) 8265 | -0.003150 |
|
||
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003337 |
|
||
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005503 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003595 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004627 |
|
||
| 1 3 5 3 | 16 2 1 1 | 102 71 | (-) 10112 | -0.003077 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003103 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003866 |
|
||
| 1 3 5 3 | 13 4 1 1 | 99 73 | (-) 10395 | -0.003150 |
|
||
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003337 |
|
||
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003751 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003277 |
|
||
| 3 5 7 5 | 13 3 1 1 | 141 87 | (-) 12439 | -0.002992 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004552 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005939 |
|
||
| 6 6 2 6 | 4 1 1 1 | 60 113 | (+) 16076 | -0.003944 |
|
||
| 6 6 2 6 | 4 1 1 1 | 60 113 | (-) 16076 | -0.004946 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003675 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004704 |
|
||
| 6 6 2 6 | 3 2 1 1 | 59 114 | (+) 16218 | 0.003331 |
|
||
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003630 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003066 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003812 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003944 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.003426 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.006763 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004552 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005939 |
|
||
| 5 7 1 7 | 17 1 2 1 | 45 128 | (+) 18206 | -0.003944 |
|
||
| 5 7 1 7 | 17 1 2 1 | 45 128 | (-) 18206 | -0.004946 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003675 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004704 |
|
||
| 5 7 1 7 | 16 2 2 1 | 44 129 | (+) 18348 | 0.003331 |
|
||
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003630 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003066 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003812 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.003426 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.006763 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003944 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007634 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003203 |
|
||
| 2 2 5 1 | 15 5 1 2 | 81 20 | (-) 22591 | 0.003113 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004596 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003484 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.008988 |
|
||
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003961 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003352 |
|
||
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003199 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013075 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003587 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.003797 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007634 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003203 |
|
||
| 4 3 6 1 | 8 5 1 2 | 89 20 | (-) 36055 | 0.003113 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004596 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003484 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.008988 |
|
||
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003961 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003352 |
|
||
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003199 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013075 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003587 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.003797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.199458
|
||
|
||
|
||
Printed all double excitations greater than 0.002942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0656 % / 99.8193 %
|
||
|
||
||T1||/||T2|| : 0.0340
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.017276 |
|
||
| 3 7 | 1 1 | 129 | | -0.017276 |
|
||
| 6 2 | 1 1 | 57 | | -0.012149 |
|
||
| 7 3 | 1 1 | 72 | | 0.012149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.699025 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.699025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.006787
|
||
|
||
|
||
Printed all double excitations greater than 0.199885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6248 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0654 % / 99.3098 %
|
||
|
||
||T1||/||T2|| : 0.0793
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.016572 |
|
||
| 3 7 | 1 1 | 129 | | -0.016572 |
|
||
| 5 1 | 1 2 | 29 | | -0.070767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.697217 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.697217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.015809
|
||
|
||
|
||
Printed all double excitations greater than 0.199374
|
||
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= 0.109216
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.052203 1.420517
|
||
2 0.109241 2.972588
|
||
|
||
Converged root to diff. -0.000025 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -199.217118874209888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4590 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1093 % / 0.4317 %
|
||
|
||
||T1||/||T2|| : 13.5587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.988390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003145 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008529 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007186 |
|
||
| 5 1 1 1 | 2 1 2 1 | 30 1 | (-) 30 | 0.010867 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008343 |
|
||
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.005021 |
|
||
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | -0.005962 |
|
||
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005815 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007795 |
|
||
| 5 1 1 1 | 1 2 2 1 | 29 2 | (-) 172 | -0.003065 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010381 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 4006 | 0.008919 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.004126 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004406 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004406 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006589 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010229 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.011854 |
|
||
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005389 |
|
||
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.004320 |
|
||
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005278 |
|
||
| 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003967 |
|
||
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003741 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007795 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.005539 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.002961 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003564 |
|
||
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003741 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003266 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003170 |
|
||
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.002985 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003023 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003391 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004287 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003023 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003391 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004287 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003963 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006975 |
|
||
| 2 1 6 1 | 6 1 1 1 | 119 1 | (-) 119 | -0.003246 |
|
||
| 2 1 6 1 | 5 1 1 2 | 118 28 | (+) 3979 | 0.003850 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003963 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006975 |
|
||
| 3 1 7 1 | 6 1 1 1 | 134 1 | (-) 134 | -0.003246 |
|
||
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005503 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003595 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004627 |
|
||
| 2 2 6 2 | 4 2 1 1 | 117 56 | (-) 7982 | -0.003077 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003103 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003866 |
|
||
| 2 2 6 2 | 1 4 1 1 | 114 58 | (-) 8265 | -0.003150 |
|
||
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003337 |
|
||
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005503 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003595 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004627 |
|
||
| 1 3 5 3 | 16 2 1 1 | 102 71 | (-) 10112 | -0.003077 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003103 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003866 |
|
||
| 1 3 5 3 | 13 4 1 1 | 99 73 | (-) 10395 | -0.003150 |
|
||
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003337 |
|
||
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003751 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003277 |
|
||
| 3 5 7 5 | 13 3 1 1 | 141 87 | (-) 12439 | -0.002992 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004552 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005939 |
|
||
| 6 6 2 6 | 4 1 1 1 | 60 113 | (+) 16076 | -0.003944 |
|
||
| 6 6 2 6 | 4 1 1 1 | 60 113 | (-) 16076 | -0.004946 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003675 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004704 |
|
||
| 6 6 2 6 | 3 2 1 1 | 59 114 | (+) 16218 | 0.003331 |
|
||
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003630 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003066 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003812 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003944 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.003426 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.006763 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004552 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005939 |
|
||
| 5 7 1 7 | 17 1 2 1 | 45 128 | (+) 18206 | -0.003944 |
|
||
| 5 7 1 7 | 17 1 2 1 | 45 128 | (-) 18206 | -0.004946 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003675 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004704 |
|
||
| 5 7 1 7 | 16 2 2 1 | 44 129 | (+) 18348 | 0.003331 |
|
||
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003630 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003066 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003812 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.003426 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.006763 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003944 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007634 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003203 |
|
||
| 2 2 5 1 | 15 5 1 2 | 81 20 | (-) 22591 | 0.003113 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004596 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003484 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.008988 |
|
||
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003961 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003352 |
|
||
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003199 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013075 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003587 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.003797 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007634 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003203 |
|
||
| 4 3 6 1 | 8 5 1 2 | 89 20 | (-) 36055 | 0.003113 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004596 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003484 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.008988 |
|
||
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003961 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003352 |
|
||
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003199 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013075 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003587 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.003797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.199458
|
||
|
||
|
||
Printed all double excitations greater than 0.002942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0656 % / 99.8193 %
|
||
|
||
||T1||/||T2|| : 0.0340
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.017276 |
|
||
| 3 7 | 1 1 | 129 | | -0.017276 |
|
||
| 6 2 | 1 1 | 57 | | -0.012149 |
|
||
| 7 3 | 1 1 | 72 | | 0.012149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.699025 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.699025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.006787
|
||
|
||
|
||
Printed all double excitations greater than 0.199885
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.052203
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.052256 1.421963
|
||
|
||
Converged root to diff. -0.000053 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -199.274103277420721
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4595 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1092 % / 0.4313 %
|
||
|
||
||T1||/||T2|| : 13.5650
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.988390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003145 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008522 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007179 |
|
||
| 5 1 1 1 | 2 1 2 1 | 30 1 | (-) 30 | 0.010861 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008339 |
|
||
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.005018 |
|
||
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | -0.005960 |
|
||
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005814 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007791 |
|
||
| 5 1 1 1 | 1 2 2 1 | 29 2 | (-) 172 | -0.003065 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010373 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 4006 | 0.008915 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.004123 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004400 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004400 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006584 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010222 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.011849 |
|
||
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005387 |
|
||
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.004319 |
|
||
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005277 |
|
||
| 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003966 |
|
||
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003741 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007791 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.005531 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.002957 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003562 |
|
||
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003741 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003263 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003168 |
|
||
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.002982 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003016 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003387 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004282 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003016 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003387 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004282 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003962 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006974 |
|
||
| 2 1 6 1 | 6 1 1 1 | 119 1 | (-) 119 | -0.003246 |
|
||
| 2 1 6 1 | 5 1 1 2 | 118 28 | (+) 3979 | 0.003851 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003962 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006974 |
|
||
| 3 1 7 1 | 6 1 1 1 | 134 1 | (-) 134 | -0.003246 |
|
||
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005502 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003591 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004627 |
|
||
| 2 2 6 2 | 4 2 1 1 | 117 56 | (-) 7982 | -0.003079 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003102 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003868 |
|
||
| 2 2 6 2 | 1 4 1 1 | 114 58 | (-) 8265 | -0.003151 |
|
||
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003337 |
|
||
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005502 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003591 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004627 |
|
||
| 1 3 5 3 | 16 2 1 1 | 102 71 | (-) 10112 | -0.003079 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003102 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003868 |
|
||
| 1 3 5 3 | 13 4 1 1 | 99 73 | (-) 10395 | -0.003151 |
|
||
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003337 |
|
||
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003751 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003278 |
|
||
| 3 5 7 5 | 13 3 1 1 | 141 87 | (-) 12439 | -0.002991 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004545 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005938 |
|
||
| 6 6 2 6 | 4 1 1 1 | 60 113 | (+) 16076 | -0.003940 |
|
||
| 6 6 2 6 | 4 1 1 1 | 60 113 | (-) 16076 | -0.004948 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003673 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004706 |
|
||
| 6 6 2 6 | 3 2 1 1 | 59 114 | (+) 16218 | 0.003329 |
|
||
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003630 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003065 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003812 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003944 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.003423 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.006759 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004545 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005938 |
|
||
| 5 7 1 7 | 17 1 2 1 | 45 128 | (+) 18206 | -0.003940 |
|
||
| 5 7 1 7 | 17 1 2 1 | 45 128 | (-) 18206 | -0.004948 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003673 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004706 |
|
||
| 5 7 1 7 | 16 2 2 1 | 44 129 | (+) 18348 | 0.003329 |
|
||
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003630 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003065 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003812 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.003423 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.006759 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003944 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007625 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003202 |
|
||
| 2 2 5 1 | 15 5 1 2 | 81 20 | (-) 22591 | 0.003113 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004593 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003483 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.008977 |
|
||
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003961 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003350 |
|
||
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003199 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013055 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003577 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.003794 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007625 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003202 |
|
||
| 4 3 6 1 | 8 5 1 2 | 89 20 | (-) 36055 | 0.003113 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004593 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003483 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.008977 |
|
||
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003961 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003350 |
|
||
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003199 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013055 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003577 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.003794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.199459
|
||
|
||
|
||
Printed all double excitations greater than 0.002941
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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= 0.716703
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0520377048 1.4160179786
|
||
2 0.4340833721 11.8120094183
|
||
3 0.7134514594 19.4140017770
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.274321759890711
|
||
@@ 6 2 -198.892276092555448
|
||
@@ 6 3 -198.612908005282492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.4236 %
|
||
|
||
Double Excitation Contribution : 36.5764 %
|
||
|
||
||T1||/||T2|| : 1.3168
|
||
|
||
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 | 31 | | 0.791944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.582627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.159278
|
||
|
||
Printed all double excitations greater than 0.120957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.8682 %
|
||
|
||
Double Excitation Contribution : 68.1318 %
|
||
|
||
||T1||/||T2|| : 0.6839
|
||
|
||
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 | 31 | | 0.548145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.780911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9541
|
||
|
||
Printed all single excitations greater than 0.112904
|
||
|
||
Printed all double excitations greater than 0.165084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.7800 %
|
||
|
||
Double Excitation Contribution : 12.2200 %
|
||
|
||
||T1||/||T2|| : 2.6802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.908106 |
|
||
| 5 2 | 2 1 | 32 | | 0.194765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.219461 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.144085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
Printed all single excitations greater than 0.187382
|
||
|
||
Printed all double excitations greater than 0.069914
|
||
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= 0.713451
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.052076 1.417049
|
||
2 0.434197 11.815102
|
||
3 0.713457 19.414159
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.612902228654178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.4377 %
|
||
|
||
Double Excitation Contribution : 36.5623 %
|
||
|
||
||T1||/||T2|| : 1.3172
|
||
|
||
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 | 31 | | 0.792033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.582505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.159296
|
||
|
||
Printed all double excitations greater than 0.120934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.8592 %
|
||
|
||
Double Excitation Contribution : 68.1408 %
|
||
|
||
||T1||/||T2|| : 0.6838
|
||
|
||
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 | 31 | | 0.548057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.780955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9541
|
||
|
||
Printed all single excitations greater than 0.112888
|
||
|
||
Printed all double excitations greater than 0.165095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.7856 %
|
||
|
||
Double Excitation Contribution : 12.2144 %
|
||
|
||
||T1||/||T2|| : 2.6809
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.908142 |
|
||
| 5 2 | 2 1 | 32 | | 0.194734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.219390 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.144067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.187388
|
||
|
||
Printed all double excitations greater than 0.069898
|
||
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= 0.434197
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.055035 1.497567
|
||
2 0.443233 12.060989
|
||
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= 0.443233
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.054944 1.495111
|
||
2 0.442967 12.053734
|
||
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= 0.442967
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.054947 1.495184
|
||
2 0.442975 12.053952
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.883384865325553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 64.5103 %
|
||
|
||
Double Excitation Contribution : 35.4897 %
|
||
|
||
||T1||/||T2|| : 1.3482
|
||
|
||
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 | 31 | | 0.798757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.573352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.160637
|
||
|
||
Printed all double excitations greater than 0.119146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.2142 %
|
||
|
||
Double Excitation Contribution : 68.7858 %
|
||
|
||
||T1||/||T2|| : 0.6736
|
||
|
||
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 | 31 | | 0.541402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.783931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
Printed all single excitations greater than 0.111739
|
||
|
||
Printed all double excitations greater than 0.165874
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.054947
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.058457 1.590703
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.058457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.058428 1.589910
|
||
|
||
Converged root to diff. 0.000029 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -199.267931339352373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.5899 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.7287 %
|
||
|
||
Double Excitation Contribution : 34.2713 %
|
||
|
||
||T1||/||T2|| : 1.3849
|
||
|
||
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 | 31 | | 0.806322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.562773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.162147
|
||
|
||
Printed all double excitations greater than 0.117083
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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= 0.696286
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0506223940 1.3775054118
|
||
2 0.3433479418 9.3429727629
|
||
3 0.6922009659 18.8357464341
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.275737070721760
|
||
@@ 6 2 -198.983011522854440
|
||
@@ 6 3 -198.634158498769864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.3775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9017 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1050 % / 9.9933 %
|
||
|
||
||T1||/||T2|| : 2.9837
|
||
|
||
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 | 31 | | 0.941438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.303344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.189633
|
||
|
||
|
||
Printed all double excitations greater than 0.063556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.8355 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5798 % / 40.5847 %
|
||
|
||
||T1||/||T2|| : 1.1712
|
||
|
||
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 | 31 | | 0.730773 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.605174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9488
|
||
|
||
|
||
Printed all single excitations greater than 0.152099
|
||
|
||
|
||
Printed all double excitations greater than 0.129868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9102 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4716 % / 3.6183 %
|
||
|
||
||T1||/||T2|| : 4.8426
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.923594 |
|
||
| 5 2 | 2 1 | 32 | | 0.299658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.065939 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.100935 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.099224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.195867
|
||
|
||
|
||
Printed all double excitations greater than 0.040447
|
||
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= 0.692201
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.050657 1.378457
|
||
2 0.343507 9.347298
|
||
3 0.692205 18.835861
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.634154280984433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.3785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9102 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1050 % / 9.9848 %
|
||
|
||
||T1||/||T2|| : 2.9851
|
||
|
||
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 | 31 | | 0.941484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.303204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.189642
|
||
|
||
|
||
Printed all double excitations greater than 0.063529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.8194 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5804 % / 40.6002 %
|
||
|
||
||T1||/||T2|| : 1.1708
|
||
|
||
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 | 31 | | 0.730641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.605285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9488
|
||
|
||
|
||
Printed all single excitations greater than 0.152078
|
||
|
||
|
||
Printed all double excitations greater than 0.129893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9122 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4712 % / 3.6166 %
|
||
|
||
||T1||/||T2|| : 4.8439
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.923621 |
|
||
| 5 2 | 2 1 | 32 | | 0.299611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.065930 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.100897 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.099205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.195870
|
||
|
||
|
||
Printed all double excitations greater than 0.040437
|
||
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= 0.343507
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.053624 1.459193
|
||
2 0.355592 9.676156
|
||
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= 0.355592
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.053529 1.456586
|
||
2 0.355219 9.665996
|
||
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= 0.355219
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.053531 1.456639
|
||
2 0.355230 9.666297
|
||
|
||
Converged root to diff. -0.000011 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.971129574309174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4566 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5021 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1045 % / 9.3934 %
|
||
|
||
||T1||/||T2|| : 3.0868
|
||
|
||
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 | 31 | | 0.944649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.293531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.190265
|
||
|
||
|
||
Printed all double excitations greater than 0.061637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.7599 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6046 % / 41.6355 %
|
||
|
||
||T1||/||T2|| : 1.1457
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | -0.153344 |
|
||
| 5 2 | 1 1 | 31 | | 0.721254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.612380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
|
||
Printed all single excitations greater than 0.150678
|
||
|
||
|
||
Printed all double excitations greater than 0.131514
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.053531
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.055731 1.516510
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.055731
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.055729 1.516471
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -199.270630166210765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.5165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9045 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1043 % / 8.9911 %
|
||
|
||
||T1||/||T2|| : 3.1614
|
||
|
||
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 | 31 | | 0.946789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.286761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.190688
|
||
|
||
|
||
Printed all double excitations greater than 0.060317
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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= 0.716703
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0520377048 1.4160179786
|
||
2 0.4340833721 11.8120094183
|
||
3 0.7134514594 19.4140017770
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.274321759890711
|
||
@@ 7 2 -198.892276092555448
|
||
@@ 7 3 -198.612908005282492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.4236 %
|
||
|
||
Double Excitation Contribution : 36.5764 %
|
||
|
||
||T1||/||T2|| : 1.3168
|
||
|
||
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 | 39 | | 0.791944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.582627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.159278
|
||
|
||
Printed all double excitations greater than 0.120957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.8682 %
|
||
|
||
Double Excitation Contribution : 68.1318 %
|
||
|
||
||T1||/||T2|| : 0.6839
|
||
|
||
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 | 39 | | 0.548145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.780911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9541
|
||
|
||
Printed all single excitations greater than 0.112904
|
||
|
||
Printed all double excitations greater than 0.165084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.7800 %
|
||
|
||
Double Excitation Contribution : 12.2200 %
|
||
|
||
||T1||/||T2|| : 2.6802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.908106 |
|
||
| 5 3 | 2 1 | 40 | | 0.194765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.219461 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.144085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
Printed all single excitations greater than 0.187382
|
||
|
||
Printed all double excitations greater than 0.069914
|
||
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= 0.713451
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.052076 1.417049
|
||
2 0.434197 11.815102
|
||
3 0.713457 19.414159
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.612902228654150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.4377 %
|
||
|
||
Double Excitation Contribution : 36.5623 %
|
||
|
||
||T1||/||T2|| : 1.3172
|
||
|
||
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 | 39 | | 0.792033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.582505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.159296
|
||
|
||
Printed all double excitations greater than 0.120934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.8592 %
|
||
|
||
Double Excitation Contribution : 68.1408 %
|
||
|
||
||T1||/||T2|| : 0.6838
|
||
|
||
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 | 39 | | 0.548057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.780955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9541
|
||
|
||
Printed all single excitations greater than 0.112888
|
||
|
||
Printed all double excitations greater than 0.165095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.7856 %
|
||
|
||
Double Excitation Contribution : 12.2144 %
|
||
|
||
||T1||/||T2|| : 2.6809
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.908142 |
|
||
| 5 3 | 2 1 | 40 | | 0.194734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.219390 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.144067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.187388
|
||
|
||
Printed all double excitations greater than 0.069898
|
||
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= 0.434197
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.055035 1.497567
|
||
2 0.443233 12.060989
|
||
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= 0.443233
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.054944 1.495111
|
||
2 0.442967 12.053734
|
||
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= 0.442967
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.054947 1.495184
|
||
2 0.442975 12.053952
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.883384865325553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 64.5103 %
|
||
|
||
Double Excitation Contribution : 35.4897 %
|
||
|
||
||T1||/||T2|| : 1.3482
|
||
|
||
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 | 39 | | 0.798757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.573352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.160637
|
||
|
||
Printed all double excitations greater than 0.119146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.2142 %
|
||
|
||
Double Excitation Contribution : 68.7858 %
|
||
|
||
||T1||/||T2|| : 0.6736
|
||
|
||
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 | 39 | | 0.541402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.783931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
Printed all single excitations greater than 0.111739
|
||
|
||
Printed all double excitations greater than 0.165874
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.054947
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.058457 1.590703
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.058457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.058428 1.589910
|
||
|
||
Converged root to diff. 0.000029 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -199.267931339352373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.5899 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.7287 %
|
||
|
||
Double Excitation Contribution : 34.2713 %
|
||
|
||
||T1||/||T2|| : 1.3849
|
||
|
||
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 | 39 | | 0.806322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.562773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.162147
|
||
|
||
Printed all double excitations greater than 0.117083
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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= 0.696286
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0506223940 1.3775054118
|
||
2 0.3433479418 9.3429727629
|
||
3 0.6922009659 18.8357464341
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.275737070721760
|
||
@@ 7 2 -198.983011522854412
|
||
@@ 7 3 -198.634158498769864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.3775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9017 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1050 % / 9.9933 %
|
||
|
||
||T1||/||T2|| : 2.9837
|
||
|
||
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 | 39 | | 0.941438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.303344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.189633
|
||
|
||
|
||
Printed all double excitations greater than 0.063556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.8355 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5798 % / 40.5847 %
|
||
|
||
||T1||/||T2|| : 1.1712
|
||
|
||
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 | 39 | | 0.730773 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.605174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9488
|
||
|
||
|
||
Printed all single excitations greater than 0.152099
|
||
|
||
|
||
Printed all double excitations greater than 0.129868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9102 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4716 % / 3.6183 %
|
||
|
||
||T1||/||T2|| : 4.8426
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.923594 |
|
||
| 5 3 | 2 1 | 40 | | 0.299658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.065939 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.100935 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.099224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.195867
|
||
|
||
|
||
Printed all double excitations greater than 0.040447
|
||
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= 0.692201
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.050657 1.378457
|
||
2 0.343507 9.347298
|
||
3 0.692205 18.835861
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.634154280984433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.3785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9102 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1050 % / 9.9848 %
|
||
|
||
||T1||/||T2|| : 2.9851
|
||
|
||
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 | 39 | | 0.941484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.303204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.189642
|
||
|
||
|
||
Printed all double excitations greater than 0.063529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.8194 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5804 % / 40.6002 %
|
||
|
||
||T1||/||T2|| : 1.1708
|
||
|
||
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 | 39 | | 0.730641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.605285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9488
|
||
|
||
|
||
Printed all single excitations greater than 0.152078
|
||
|
||
|
||
Printed all double excitations greater than 0.129893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9122 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4712 % / 3.6166 %
|
||
|
||
||T1||/||T2|| : 4.8439
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.923621 |
|
||
| 5 3 | 2 1 | 40 | | 0.299611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.065930 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.100897 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.099205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.195870
|
||
|
||
|
||
Printed all double excitations greater than 0.040437
|
||
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= 0.343507
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.053624 1.459193
|
||
2 0.355592 9.676156
|
||
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= 0.355592
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.053529 1.456586
|
||
2 0.355219 9.665996
|
||
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= 0.355219
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.053531 1.456639
|
||
2 0.355230 9.666297
|
||
|
||
Converged root to diff. -0.000011 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.971129574309145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4566 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5021 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1045 % / 9.3934 %
|
||
|
||
||T1||/||T2|| : 3.0868
|
||
|
||
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 | 39 | | 0.944649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.293531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.190265
|
||
|
||
|
||
Printed all double excitations greater than 0.061637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.7599 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6046 % / 41.6355 %
|
||
|
||
||T1||/||T2|| : 1.1457
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | -0.153344 |
|
||
| 5 3 | 1 1 | 39 | | 0.721254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.612380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
|
||
Printed all single excitations greater than 0.150678
|
||
|
||
|
||
Printed all double excitations greater than 0.131514
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.053531
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.055731 1.516510
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.055731
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.055729 1.516471
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -199.270630166210765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.5165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9045 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1043 % / 8.9911 %
|
||
|
||
||T1||/||T2|| : 3.1614
|
||
|
||
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 | 39 | | 0.946789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.286761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.190688
|
||
|
||
|
||
Printed all double excitations greater than 0.060317
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
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= 0.810962
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0885118146 2.4085289942
|
||
2 0.4497325873 12.2378462256
|
||
3 0.7843686705 21.3437572558
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -199.237847650087645
|
||
@@ 8 2 -198.876626877358007
|
||
@@ 8 3 -198.541990794167475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4085 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0249 %
|
||
|
||
Double Excitation Contribution : 99.9751 %
|
||
|
||
||T1||/||T2|| : 0.0158
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.007788 |
|
||
| 3 6 | 1 1 | 55 | | 0.007788 |
|
||
| 6 3 | 1 1 | 32 | | 0.005652 |
|
||
| 7 2 | 1 1 | 17 | | -0.005652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.699776 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.699776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
Printed all single excitations greater than 0.003154
|
||
|
||
Printed all double excitations greater than 0.199975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0490 %
|
||
|
||
Double Excitation Contribution : 99.9510 %
|
||
|
||
||T1||/||T2|| : 0.0221
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.011401 |
|
||
| 3 6 | 1 1 | 55 | | 0.011401 |
|
||
| 6 3 | 1 1 | 32 | | 0.007940 |
|
||
| 7 2 | 1 1 | 17 | | 0.007940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.690824 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.690824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.004427
|
||
|
||
Printed all double excitations greater than 0.199951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6825 %
|
||
|
||
Double Excitation Contribution : 99.3175 %
|
||
|
||
||T1||/||T2|| : 0.0829
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.056332 |
|
||
| 3 6 | 1 1 | 55 | | -0.056343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 2 2 | 9 1 1 1 | 39 31 | 15531 | 0.401333 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.553530 |
|
||
| 8 1 2 2 | 1 9 1 1 | 31 39 | 29907 | 0.401328 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.553539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.016522
|
||
|
||
Printed all double excitations greater than 0.199316
|
||
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= 0.784369
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.089375 2.432015
|
||
2 0.452298 12.307656
|
||
3 0.785473 21.373815
|
||
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= 0.785473
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.089339 2.431047
|
||
2 0.452192 12.304762
|
||
3 0.785428 21.372572
|
||
|
||
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 -198.540931860212595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0250 %
|
||
|
||
Double Excitation Contribution : 99.9750 %
|
||
|
||
||T1||/||T2|| : 0.0158
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.007828 |
|
||
| 3 6 | 1 1 | 55 | | 0.007828 |
|
||
| 6 3 | 1 1 | 32 | | 0.005675 |
|
||
| 7 2 | 1 1 | 17 | | -0.005675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.699765 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.699765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
Printed all single excitations greater than 0.003165
|
||
|
||
Printed all double excitations greater than 0.199975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0503 %
|
||
|
||
Double Excitation Contribution : 99.9497 %
|
||
|
||
||T1||/||T2|| : 0.0224
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.011599 |
|
||
| 3 6 | 1 1 | 55 | | 0.011599 |
|
||
| 6 3 | 1 1 | 32 | | 0.008050 |
|
||
| 7 2 | 1 1 | 17 | | 0.008050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.690613 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.690613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.004487
|
||
|
||
Printed all double excitations greater than 0.199950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7528 %
|
||
|
||
Double Excitation Contribution : 99.2472 %
|
||
|
||
||T1||/||T2|| : 0.0871
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.059219 |
|
||
| 3 6 | 1 1 | 55 | | -0.059217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 2 2 | 9 1 1 1 | 39 31 | 15531 | 0.402169 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.552543 |
|
||
| 8 1 2 2 | 1 9 1 1 | 31 39 | 29907 | 0.402171 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.552541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.017353
|
||
|
||
Printed all double excitations greater than 0.199246
|
||
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= 0.452192
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.099258 2.700940
|
||
2 0.479802 13.056076
|
||
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= 0.479802
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.098494 2.680154
|
||
2 0.477788 13.001279
|
||
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= 0.477788
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.098550 2.681679
|
||
2 0.477937 13.005315
|
||
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= 0.477937
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.098546 2.681566
|
||
2 0.477926 13.005015
|
||
|
||
Converged root to diff. 0.000011 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.848433956635688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0270 %
|
||
|
||
Double Excitation Contribution : 99.9730 %
|
||
|
||
||T1||/||T2|| : 0.0164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.008260 |
|
||
| 3 6 | 1 1 | 55 | | 0.008260 |
|
||
| 6 3 | 1 1 | 32 | | 0.005892 |
|
||
| 7 2 | 1 1 | 17 | | -0.005892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.699642 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.699642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.003286
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0656 %
|
||
|
||
Double Excitation Contribution : 99.9344 %
|
||
|
||
||T1||/||T2|| : 0.0256
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.013670 |
|
||
| 3 6 | 1 1 | 55 | | 0.013670 |
|
||
| 6 3 | 1 1 | 32 | | 0.009197 |
|
||
| 7 2 | 1 1 | 17 | | 0.009197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.688488 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.688488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.005124
|
||
|
||
Printed all double excitations greater than 0.199934
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.098546
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.108283 2.946542
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.108283
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.108052 2.940245
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.108052
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.108058 2.940395
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -199.218301927031860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0289 %
|
||
|
||
Double Excitation Contribution : 99.9711 %
|
||
|
||
||T1||/||T2|| : 0.0170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.008663 |
|
||
| 3 6 | 1 1 | 55 | | 0.008663 |
|
||
| 6 3 | 1 1 | 32 | | 0.006112 |
|
||
| 7 2 | 1 1 | 17 | | -0.006112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.699534 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.699534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
Printed all single excitations greater than 0.003402
|
||
|
||
Printed all double excitations greater than 0.199971
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
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= 0.793411
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0903294481 2.4579893180
|
||
2 0.3598966849 9.7932869696
|
||
3 0.7662307403 20.8501990670
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -199.236030016576677
|
||
@@ 8 2 -198.966462779753982
|
||
@@ 8 3 -198.560128724416558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0999 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0682 % / 99.8319 %
|
||
|
||
||T1||/||T2|| : 0.0316
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.015626 |
|
||
| 3 6 | 1 1 | 55 | | -0.015626 |
|
||
| 6 3 | 1 1 | 32 | | 0.011283 |
|
||
| 7 2 | 1 1 | 17 | | 0.011283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.699282 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.699282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.006320
|
||
|
||
|
||
Printed all double excitations greater than 0.199900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1326 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0883 % / 99.7792 %
|
||
|
||
||T1||/||T2|| : 0.0364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.017649 |
|
||
| 3 6 | 1 1 | 55 | | 0.017649 |
|
||
| 6 3 | 1 1 | 32 | | -0.012958 |
|
||
| 7 2 | 1 1 | 17 | | 0.012958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.690828 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.690828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.007282
|
||
|
||
|
||
Printed all double excitations greater than 0.199867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7117 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3106 % / 95.9777 %
|
||
|
||
||T1||/||T2|| : 0.1670
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.110977 |
|
||
| 3 6 | 1 1 | 55 | | -0.110977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 2 2 | 9 1 1 1 | 39 31 | (-) 15531 | 0.395580 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.541376 |
|
||
| 8 1 2 2 | 1 9 1 1 | 31 39 | (-) 29907 | 0.395580 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.541376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
|
||
Printed all single excitations greater than 0.032934
|
||
|
||
|
||
Printed all double excitations greater than 0.197270
|
||
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= 0.766231
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.091201 2.481703
|
||
2 0.362626 9.867553
|
||
3 0.767349 20.880620
|
||
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= 0.767349
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.091165 2.480738
|
||
2 0.362514 9.864514
|
||
3 0.767304 20.879414
|
||
|
||
Converged root to diff. 0.000044 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.559055095339886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1006 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0681 % / 99.8314 %
|
||
|
||
||T1||/||T2|| : 0.0317
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.015712 |
|
||
| 3 6 | 1 1 | 55 | | -0.015712 |
|
||
| 6 3 | 1 1 | 32 | | 0.011323 |
|
||
| 7 2 | 1 1 | 17 | | 0.011323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.699270 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.699270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.006343
|
||
|
||
|
||
Printed all double excitations greater than 0.199899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1362 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0883 % / 99.7755 %
|
||
|
||
||T1||/||T2|| : 0.0369
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.017973 |
|
||
| 3 6 | 1 1 | 55 | | 0.017973 |
|
||
| 6 3 | 1 1 | 32 | | -0.013150 |
|
||
| 7 2 | 1 1 | 17 | | 0.013150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.690604 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.690604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.007381
|
||
|
||
|
||
Printed all double excitations greater than 0.199864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9581 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3005 % / 95.7414 %
|
||
|
||
||T1||/||T2|| : 0.1746
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.115978 |
|
||
| 3 6 | 1 1 | 55 | | -0.115978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 2 2 | 9 1 1 1 | 39 31 | (-) 15531 | 0.395923 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.539954 |
|
||
| 8 1 2 2 | 1 9 1 1 | 31 39 | (-) 29907 | 0.395923 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.539954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
|
||
Printed all single excitations greater than 0.034398
|
||
|
||
|
||
Printed all double excitations greater than 0.197020
|
||
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= 0.362514
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.102896 2.799944
|
||
2 0.396440 10.787679
|
||
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= 0.396440
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.101994 2.775406
|
||
2 0.393999 10.721249
|
||
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= 0.393999
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.102059 2.777180
|
||
2 0.394176 10.726080
|
||
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= 0.394176
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.102055 2.777051
|
||
2 0.394163 10.725726
|
||
|
||
Converged root to diff. 0.000013 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.932196278452750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1096 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0664 % / 99.8240 %
|
||
|
||
||T1||/||T2|| : 0.0331
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.016702 |
|
||
| 3 6 | 1 1 | 55 | | -0.016702 |
|
||
| 6 3 | 1 1 | 32 | | 0.011839 |
|
||
| 7 2 | 1 1 | 17 | | 0.011839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.699115 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.699115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.006622
|
||
|
||
|
||
Printed all double excitations greater than 0.199890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1837 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0888 % / 99.7275 %
|
||
|
||
||T1||/||T2|| : 0.0429
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.021853 |
|
||
| 3 6 | 1 1 | 55 | | 0.021853 |
|
||
| 6 3 | 1 1 | 32 | | -0.015427 |
|
||
| 7 2 | 1 1 | 17 | | 0.015427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.687966 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.687966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.008572
|
||
|
||
|
||
Printed all double excitations greater than 0.199816
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.102055
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.109410 2.977206
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.109410
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.109236 2.972465
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.109236
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.109240 2.972577
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -199.217119250476117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1153 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0655 % / 99.8192 %
|
||
|
||
||T1||/||T2|| : 0.0340
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.017287 |
|
||
| 3 6 | 1 1 | 55 | | -0.017287 |
|
||
| 6 3 | 1 1 | 32 | | 0.012152 |
|
||
| 7 2 | 1 1 | 17 | | 0.012152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.699023 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.699023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.006790
|
||
|
||
|
||
Printed all double excitations greater than 0.199885
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.6622461580
|
||
Total MP2 energy: -199.2900295419
|
||
Total CC2 energy: -199.3100081834
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7902984 | 21.50511 | 173450.442 | 88.67 |
|
||
| ^1Ag | 2 | 0.7975449 | 21.70230 | 175040.878 | 80.77 |
|
||
| ^1Ag | 3 | 0.8231839 | 22.39997 | 180667.989 | 75.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7612878 | 20.71569 | 167083.350 | 96.22 |
|
||
| ^3Ag | 2 | 0.7804801 | 21.23794 | 171295.579 | 95.24 |
|
||
| ^3Ag | 3 | 0.8107490 | 22.06160 | 177938.839 | 98.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.0638123 | 1.73642 | 14005.183 | 90.93 |
|
||
| ^1B3u | 2 | 0.6898375 | 18.77143 | 151401.839 | 86.19 |
|
||
| ^1B3u | 3 | 0.7411885 | 20.16876 | 162672.066 | 92.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.0337014 | 0.91706 | 7396.607 | 97.78 |
|
||
| ^3B3u | 2 | 0.6794218 | 18.48801 | 149115.858 | 94.66 |
|
||
| ^3B3u | 3 | 0.7220204 | 19.64717 | 158465.158 | 96.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.0638123 | 1.73642 | 14005.183 | 90.93 |
|
||
| ^1B2u | 2 | 0.6898375 | 18.77143 | 151401.839 | 86.19 |
|
||
| ^1B2u | 3 | 0.7411885 | 20.16876 | 162672.066 | 92.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.0337014 | 0.91706 | 7396.607 | 97.78 |
|
||
| ^3B2u | 2 | 0.6794218 | 18.48801 | 149115.858 | 94.66 |
|
||
| ^3B2u | 3 | 0.7220204 | 19.64717 | 158465.158 | 96.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7902997 | 21.50515 | 173450.723 | 88.13 |
|
||
| ^1B1g | 2 | 0.7910511 | 21.52560 | 173615.649 | 88.37 |
|
||
| ^1B1g | 3 | 0.8858902 | 24.10630 | 194430.430 | 91.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7804801 | 21.23794 | 171295.588 | 95.24 |
|
||
| ^3B1g | 2 | 0.7909218 | 21.52208 | 173587.278 | 94.61 |
|
||
| ^3B1g | 3 | 0.8722729 | 23.73575 | 191441.774 | 96.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4379093 | 11.91612 | 96109.983 | 96.18 |
|
||
| ^1B1u | 2 | 0.7590373 | 20.65446 | 166589.428 | 89.77 |
|
||
| ^1B1u | 3 | 0.7966828 | 21.67884 | 174851.661 | 87.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0539282 | 1.46746 | 11835.864 | 99.51 |
|
||
| ^3B1u | 2 | 0.7322347 | 19.92512 | 160706.945 | 96.41 |
|
||
| ^3B1u | 3 | 0.7492740 | 20.38878 | 164446.636 | 95.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1016823 | 2.76692 | 22316.677 | 89.54 |
|
||
| ^1B2g | 2 | 0.6593765 | 17.94255 | 144716.413 | 89.03 |
|
||
| ^1B2g | 3 | 0.7662277 | 20.85012 | 168167.550 | 89.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.0795260 | 2.16401 | 17453.945 | 97.57 |
|
||
| ^3B2g | 2 | 0.6490766 | 17.66227 | 142455.838 | 95.56 |
|
||
| ^3B2g | 3 | 0.7552883 | 20.55244 | 165766.614 | 95.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1016823 | 2.76692 | 22316.677 | 89.54 |
|
||
| ^1B3g | 2 | 0.6593765 | 17.94255 | 144716.413 | 89.03 |
|
||
| ^1B3g | 3 | 0.7662277 | 20.85012 | 168167.550 | 89.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.0795260 | 2.16401 | 17453.945 | 97.57 |
|
||
| ^3B3g | 2 | 0.6490766 | 17.66227 | 142455.838 | 95.56 |
|
||
| ^3B3g | 3 | 0.7552883 | 20.55244 | 165766.614 | 95.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7590378 | 20.65447 | 166589.538 | 89.77 |
|
||
| ^1Au | 2 | 0.7601720 | 20.68533 | 166838.466 | 89.90 |
|
||
| ^1Au | 3 | 0.9158735 | 24.92218 | 201010.987 | 90.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7492766 | 20.38885 | 164447.202 | 95.82 |
|
||
| ^3Au | 2 | 0.7603307 | 20.68965 | 166873.301 | 95.41 |
|
||
| ^3Au | 3 | 0.9044883 | 24.61238 | 198512.236 | 95.49 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.5197098149
|
||
2 ^1Ag -198.5124632511
|
||
3 ^1Ag -198.4868242467
|
||
1 ^3Ag -198.5487204202
|
||
2 ^3Ag -198.5295280927
|
||
3 ^3Ag -198.4992591724
|
||
1 ^1B3u -199.2461958751
|
||
2 ^1B3u -198.6201706408
|
||
3 ^1B3u -198.5688197090
|
||
1 ^3B3u -199.2763067640
|
||
2 ^3B3u -198.6305863369
|
||
3 ^3B3u -198.5879877917
|
||
1 ^1B2u -199.2461958751
|
||
2 ^1B2u -198.6201706408
|
||
3 ^1B2u -198.5688197090
|
||
1 ^3B2u -199.2763067640
|
||
2 ^3B2u -198.6305863369
|
||
3 ^3B2u -198.5879877917
|
||
1 ^1B1g -198.5197085323
|
||
2 ^1B1g -198.5189570741
|
||
3 ^1B1g -198.4241179545
|
||
1 ^3B1g -198.5295280478
|
||
2 ^3B1g -198.5190863436
|
||
3 ^3B1g -198.4377352731
|
||
1 ^1B1u -198.8720988736
|
||
2 ^1B1u -198.5509708950
|
||
3 ^1B1u -198.5133253912
|
||
1 ^3B1u -199.2560800177
|
||
2 ^3B1u -198.5777734557
|
||
3 ^3B1u -198.5607341714
|
||
1 ^1B2g -199.2083259220
|
||
2 ^1B2g -198.6506316832
|
||
3 ^1B2g -198.5437804406
|
||
1 ^3B2g -199.2304821575
|
||
2 ^3B2g -198.6609316188
|
||
3 ^3B2g -198.5547199099
|
||
1 ^1B3g -199.2083259220
|
||
2 ^1B3g -198.6506316832
|
||
3 ^1B3g -198.5437804406
|
||
1 ^3B3g -199.2304821575
|
||
2 ^3B3g -198.6609316188
|
||
3 ^3B3g -198.5547199099
|
||
1 ^1Au -198.5509703903
|
||
2 ^1Au -198.5498361936
|
||
3 ^1Au -198.3941347301
|
||
1 ^3Au -198.5607315913
|
||
2 ^3Au -198.5496774712
|
||
3 ^3Au -198.4055198751
|
||
|
||
|
||
Total SCF energy: -198.6622461580
|
||
Total RSTAR energy: -199.3100081834
|
||
Total CCSD energy: -199.2879696706
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.2308529 | 6.28183 | 50666.362 | 0.09 |
|
||
| ^1Ag | 2 | 0.2324916 | 6.32642 | 51026.007 | 0.11 |
|
||
| ^1Ag | 3 | 0.5731652 | 15.59662 | 125795.215 | 12.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7862197 | 21.39413 | 172555.267 | 97.51 |
|
||
| ^3Ag | 2 | 0.7989582 | 21.74076 | 175351.061 | 97.36 |
|
||
| ^3Ag | 3 | 0.8235043 | 22.40869 | 180738.307 | 97.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.0497595 | 1.35402 | 10920.948 | 83.41 |
|
||
| ^1B3u | 2 | 0.5818387 | 15.83264 | 127698.839 | 16.21 |
|
||
| ^1B3u | 3 | 0.7536236 | 20.50714 | 165401.259 | 92.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.0260199 | 0.70804 | 5710.701 | 96.49 |
|
||
| ^3B3u | 2 | 0.5080419 | 13.82452 | 111502.299 | 32.70 |
|
||
| ^3B3u | 3 | 0.7209445 | 19.61790 | 158229.018 | 97.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.0497595 | 1.35402 | 10920.948 | 83.41 |
|
||
| ^1B2u | 2 | 0.5818387 | 15.83264 | 127698.839 | 16.21 |
|
||
| ^1B2u | 3 | 0.7536236 | 20.50714 | 165401.259 | 92.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.0260199 | 0.70804 | 5710.701 | 96.49 |
|
||
| ^3B2u | 2 | 0.5080419 | 13.82452 | 111502.299 | 32.70 |
|
||
| ^3B2u | 3 | 0.7209445 | 19.61790 | 158229.018 | 97.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2308520 | 6.28180 | 50666.160 | 0.05 |
|
||
| ^1B1g | 2 | 0.7185746 | 19.55341 | 157708.889 | 0.67 |
|
||
| ^1B1g | 3 | 0.8454443 | 23.00571 | 185553.585 | 92.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.2287950 | 6.22583 | 50214.706 | 0.18 |
|
||
| ^3B1g | 2 | 0.6357154 | 17.29870 | 139523.412 | 1.25 |
|
||
| ^3B1g | 3 | 0.8235046 | 22.40870 | 180738.368 | 97.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4363241 | 11.87298 | 95762.081 | 92.13 |
|
||
| ^1B1u | 2 | 0.7134646 | 19.41436 | 156587.382 | 0.93 |
|
||
| ^1B1u | 3 | 0.7553959 | 20.55537 | 165790.246 | 6.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0293003 | 0.79730 | 6430.674 | 99.53 |
|
||
| ^3B1u | 2 | 0.2354278 | 6.40632 | 51670.422 | 0.20 |
|
||
| ^3B1u | 3 | 0.2362218 | 6.42792 | 51844.697 | 0.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.0764814 | 2.08116 | 16785.723 | 78.37 |
|
||
| ^1B2g | 2 | 0.5536234 | 15.06486 | 121506.297 | 21.50 |
|
||
| ^1B2g | 3 | 0.7167029 | 19.50248 | 157298.107 | 92.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.0653167 | 1.77736 | 14335.350 | 95.26 |
|
||
| ^3B2g | 2 | 0.4732979 | 12.87909 | 103876.879 | 42.08 |
|
||
| ^3B2g | 3 | 0.6962862 | 18.94691 | 152817.149 | 97.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.0764814 | 2.08116 | 16785.723 | 78.37 |
|
||
| ^1B3g | 2 | 0.5536234 | 15.06486 | 121506.297 | 21.50 |
|
||
| ^1B3g | 3 | 0.7167029 | 19.50248 | 157298.107 | 92.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.0653167 | 1.77736 | 14335.350 | 95.26 |
|
||
| ^3B3g | 2 | 0.4732979 | 12.87909 | 103876.879 | 42.08 |
|
||
| ^3B3g | 3 | 0.6962862 | 18.94691 | 152817.149 | 97.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2341675 | 6.37202 | 51393.834 | 0.05 |
|
||
| ^1Au | 2 | 0.7134645 | 19.41436 | 156587.361 | 0.93 |
|
||
| ^1Au | 3 | 0.8109616 | 22.06739 | 177985.502 | 92.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2354278 | 6.40632 | 51670.438 | 0.20 |
|
||
| ^3Au | 2 | 0.6293433 | 17.12530 | 138124.890 | 1.36 |
|
||
| ^3Au | 3 | 0.7934109 | 21.58981 | 174133.567 | 97.95 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -199.0571167381
|
||
2 ^1Ag -199.0554780734
|
||
3 ^1Ag -198.7148044933
|
||
1 ^3Ag -198.5017500185
|
||
2 ^3Ag -198.4890114421
|
||
3 ^3Ag -198.4644653421
|
||
1 ^1B3u -199.2382101696
|
||
2 ^1B3u -198.7061309451
|
||
3 ^1B3u -198.5343460756
|
||
1 ^3B3u -199.2619498016
|
||
2 ^3B3u -198.7799278110
|
||
3 ^3B3u -198.5670252127
|
||
1 ^1B2u -199.2382101696
|
||
2 ^1B2u -198.7061309451
|
||
3 ^1B2u -198.5343460756
|
||
1 ^3B2u -199.2619498016
|
||
2 ^3B2u -198.7799278110
|
||
3 ^3B2u -198.5670252127
|
||
1 ^1B1g -199.0571176582
|
||
2 ^1B1g -198.5693950951
|
||
3 ^1B1g -198.4425253219
|
||
1 ^3B1g -199.0591746345
|
||
2 ^3B1g -198.6522542219
|
||
3 ^3B1g -198.4644650639
|
||
1 ^1B1u -198.8516455222
|
||
2 ^1B1u -198.5745050557
|
||
3 ^1B1u -198.5325737229
|
||
1 ^3B1u -199.2586693638
|
||
2 ^3B1u -199.0525419033
|
||
3 ^3B1u -199.0517478476
|
||
1 ^1B2g -199.2114882865
|
||
2 ^1B2g -198.7343462388
|
||
3 ^1B2g -198.5712667543
|
||
1 ^3B2g -199.2226530105
|
||
2 ^3B2g -198.8146717808
|
||
3 ^3B2g -198.5916834994
|
||
1 ^1B3g -199.2114882865
|
||
2 ^1B3g -198.7343462388
|
||
3 ^1B3g -198.5712667543
|
||
1 ^3B3g -199.2226530105
|
||
2 ^3B3g -198.8146717808
|
||
3 ^3B3g -198.5916834994
|
||
1 ^1Au -199.0538021322
|
||
2 ^1Au -198.5745051500
|
||
3 ^1Au -198.4770080469
|
||
1 ^3Au -199.0525418292
|
||
2 ^3Au -198.6586263614
|
||
3 ^3Au -198.4945587519
|
||
|
||
|
||
Total SCF energy: -198.6622461580
|
||
Total RSTAR energy: -199.2879696706
|
||
Total CC3 energy: -199.3263594647
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.1036889 | 2.82152 | 22757.083 | 0.05 |
|
||
| ^1Ag | 2 | 0.1061952 | 2.88972 | 23307.143 | 0.06 |
|
||
| ^1Ag | 3 | 0.4610196 | 12.54498 | 101182.103 | 6.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7752605 | 21.09591 | 170150.016 | 47.61 |
|
||
| ^3Ag | 2 | 0.7841207 | 21.33701 | 172094.599 | 90.53 |
|
||
| ^3Ag | 3 | 0.7963686 | 21.67029 | 174782.703 | 93.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.0417681 | 1.13657 | 9167.043 | 74.55 |
|
||
| ^1B3u | 2 | 0.4630942 | 12.60144 | 101637.435 | 22.53 |
|
||
| ^1B3u | 3 | 0.7472722 | 20.33431 | 164007.288 | 82.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.0255015 | 0.69393 | 5596.937 | 94.20 |
|
||
| ^3B3u | 2 | 0.3830689 | 10.42384 | 84073.905 | 42.43 |
|
||
| ^3B3u | 3 | 0.7123059 | 19.38283 | 156333.065 | 94.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.0417681 | 1.13657 | 9167.043 | 74.55 |
|
||
| ^1B2u | 2 | 0.4630942 | 12.60144 | 101637.435 | 22.53 |
|
||
| ^1B2u | 3 | 0.7472722 | 20.33431 | 164007.288 | 82.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.0255015 | 0.69393 | 5596.937 | 94.20 |
|
||
| ^3B2u | 2 | 0.3830689 | 10.42384 | 84073.905 | 42.43 |
|
||
| ^3B2u | 3 | 0.7123059 | 19.38283 | 156333.065 | 94.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.1036875 | 2.82148 | 22756.776 | 0.03 |
|
||
| ^1B1g | 2 | 0.4841408 | 13.17414 | 106256.628 | 0.06 |
|
||
| ^1B1g | 3 | 0.7906702 | 21.51523 | 173532.039 | 0.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.1004054 | 2.73217 | 22036.447 | 0.10 |
|
||
| ^3B1g | 2 | 0.4026667 | 10.95712 | 88375.117 | 0.19 |
|
||
| ^3B1g | 3 | 0.7772560 | 21.15021 | 170587.966 | 0.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4083855 | 11.11273 | 89630.252 | 85.35 |
|
||
| ^1B1u | 2 | 0.4779289 | 13.00511 | 104893.267 | 0.07 |
|
||
| ^1B1u | 3 | 0.5557957 | 15.12397 | 121983.059 | 11.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0522562 | 1.42196 | 11468.907 | 99.46 |
|
||
| ^3B1u | 2 | 0.1092406 | 2.97259 | 23975.538 | 0.12 |
|
||
| ^3B1u | 3 | 0.1101848 | 2.99828 | 24182.758 | 0.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.0584281 | 1.58991 | 12823.491 | 65.73 |
|
||
| ^1B2g | 2 | 0.4429746 | 12.05395 | 97221.686 | 31.21 |
|
||
| ^1B2g | 3 | 0.7134572 | 19.41416 | 156585.762 | 87.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.0557293 | 1.51647 | 12231.167 | 90.90 |
|
||
| ^3B2g | 2 | 0.3552299 | 9.66630 | 77963.949 | 56.76 |
|
||
| ^3B2g | 3 | 0.6922052 | 18.83586 | 151921.476 | 95.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.0584281 | 1.58991 | 12823.491 | 65.73 |
|
||
| ^1B3g | 2 | 0.4429746 | 12.05395 | 97221.686 | 31.21 |
|
||
| ^1B3g | 3 | 0.7134572 | 19.41416 | 156585.762 | 87.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.0557293 | 1.51647 | 12231.167 | 90.90 |
|
||
| ^3B3g | 2 | 0.3552299 | 9.66630 | 77963.949 | 56.76 |
|
||
| ^3B3g | 3 | 0.6922052 | 18.83586 | 151921.476 | 95.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1080575 | 2.94040 | 23715.888 | 0.03 |
|
||
| ^1Au | 2 | 0.4779255 | 13.00501 | 104892.524 | 0.07 |
|
||
| ^1Au | 3 | 0.7854276 | 21.37257 | 172381.432 | 0.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1092402 | 2.97258 | 23975.456 | 0.12 |
|
||
| ^3Au | 2 | 0.3941632 | 10.72573 | 86508.819 | 0.18 |
|
||
| ^3Au | 3 | 0.7673044 | 20.87941 | 168403.842 | 2.96 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -199.2226705654
|
||
2 ^1Ag -199.2201643074
|
||
3 ^1Ag -198.8653398757
|
||
1 ^3Ag -198.5510989434
|
||
2 ^3Ag -198.5422387676
|
||
3 ^3Ag -198.5299908651
|
||
1 ^1B3u -199.2845913412
|
||
2 ^1B3u -198.8632652316
|
||
3 ^1B3u -198.5790872696
|
||
1 ^3B3u -199.3008579423
|
||
2 ^3B3u -198.9432905619
|
||
3 ^3B3u -198.6140536012
|
||
1 ^1B2u -199.2845913412
|
||
2 ^1B2u -198.8632652316
|
||
3 ^1B2u -198.5790872696
|
||
1 ^3B2u -199.3008579423
|
||
2 ^3B2u -198.9432905619
|
||
3 ^3B2u -198.6140536012
|
||
1 ^1B1g -199.2226719617
|
||
2 ^1B1g -198.8422186407
|
||
3 ^1B1g -198.5356893111
|
||
1 ^3B1g -199.2259540237
|
||
2 ^3B1g -198.9236928018
|
||
3 ^3B1g -198.5491034965
|
||
1 ^1B1u -198.9179739837
|
||
2 ^1B1u -198.8484305682
|
||
3 ^1B1u -198.7705637457
|
||
1 ^3B1u -199.2741032774
|
||
2 ^3B1u -199.2171188742
|
||
3 ^3B1u -199.2161747123
|
||
1 ^1B2g -199.2679313394
|
||
2 ^1B2g -198.8833848653
|
||
3 ^1B2g -198.6129022287
|
||
1 ^3B2g -199.2706301662
|
||
2 ^3B2g -198.9711295743
|
||
3 ^3B2g -198.6341542810
|
||
1 ^1B3g -199.2679313394
|
||
2 ^1B3g -198.8833848653
|
||
3 ^1B3g -198.6129022287
|
||
1 ^3B3g -199.2706301662
|
||
2 ^3B3g -198.9711295743
|
||
3 ^3B3g -198.6341542810
|
||
1 ^1Au -199.2183019270
|
||
2 ^1Au -198.8484339566
|
||
3 ^1Au -198.5409318602
|
||
1 ^3Au -199.2171192505
|
||
2 ^3Au -198.9321962785
|
||
3 ^3Au -198.5590550953
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 116925.210 29351.574
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 04:26:59 2020
|
||
Host name : nazare049.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 32 hours 28 minutes 48 seconds
|
||
Total wall time used in DALTON: 8 hours 9 minutes 13 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 04:26:59 2020
|
||
Host name : nazare049.cluster
|