9846 lines
466 KiB
Plaintext
9846 lines
466 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
|
||
|
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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) : Thu Jan 16 08:12:56 2020
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||
Host name : nazare094.cluster
|
||
|
||
* Work memory size : 1280000000 = 9.537 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ
|
||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
|
||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
|
||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
|
||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
|
||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
|
||
**INTEGRALS
|
||
.DIPLEN
|
||
.DEROVL
|
||
.DERHAM
|
||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
|
||
3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVDZ
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
AtomTypes=2 Charge=0 Cartesian
|
||
Charge=1.0 Atoms=1
|
||
H 0.0000000 0.0000000000 0.000
|
||
Charge=17.0 Atoms=1
|
||
Cl 0.00000000 0.0000000000 1.100
|
||
|
||
|
||
*******************************************************************
|
||
*********** 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: CO/Scan
|
||
2: Dalton Run w/o symmetry
|
||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
|
||
--------------------
|
||
Nuclear charge: 1.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 1 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
||
Atomic type no. 2
|
||
--------------------
|
||
Nuclear charge: 17.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 17 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
||
@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
||
Symmetry class found: C(oo,v)
|
||
|
||
Symmetry Independent Centres
|
||
----------------------------
|
||
17 : 0.00000000 0.00000000 0.03081462 Isotope 1
|
||
1 : 0.00000000 0.00000000 -1.06918538 Isotope 1
|
||
|
||
The following elements were found: X Y
|
||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
||
@ Full point group is: C(oo,v)
|
||
@ Represented as: C2v
|
||
|
||
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
E | E C2z Oxz Oyz
|
||
C2z | C2z E Oyz Oxz
|
||
Oxz | Oxz Oyz E C2z
|
||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
|
||
B1 | 1 -1 1 -1
|
||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
|
||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
H 1.007825
|
||
Cl 34.968853
|
||
|
||
Total mass: 35.976678 amu
|
||
Natural abundance: 75.759 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
H 1 1.0000 7 5 [4s1p|2s1p]
|
||
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 49 24
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0691853845
|
||
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0308146155
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H z 3
|
||
2 Cl z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 H x 1
|
||
4 Cl x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 H y 2
|
||
6 Cl y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
H Cl
|
||
------ ------
|
||
H : 0.000000
|
||
Cl : 0.582095 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
|
||
between atoms 2 and 1, "Cl " and "H ".
|
||
|
||
Min HX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 1 0
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: Cl H 0.582095
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 0.331920 0.000000 1.000000 0.000000
|
||
IC 0.331920 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 1522593.97 MHz ( 50.788268 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 15.454545454545 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 13 5 5 1
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H s 1
|
||
2 H s 2
|
||
3 H pz 5
|
||
4 Cl s 6
|
||
5 Cl s 7
|
||
6 Cl s 8
|
||
7 Cl s 9
|
||
8 Cl pz 12
|
||
9 Cl pz 15
|
||
10 Cl pz 18
|
||
11 Cl dxx 19
|
||
12 Cl dyy 22
|
||
13 Cl dzz 24
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
14 H px 3
|
||
15 Cl px 10
|
||
16 Cl px 13
|
||
17 Cl px 16
|
||
18 Cl dxz 21
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
19 H py 4
|
||
20 Cl py 11
|
||
21 Cl py 14
|
||
22 Cl py 17
|
||
23 Cl dyz 23
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
24 Cl dxy 20
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z -0.54533692 -1.38610810 -4.62355896
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
|
||
HERMIT - Megabytes written: 0.131
|
||
|
||
Total CPU time used in HERMIT: 0.08 seconds
|
||
Total wall time used in HERMIT: 0.05 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 9 3 3 1
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-104.885852 -10.739235 -8.078860 -2.668779 -0.611929
|
||
-0.237299 -0.222224 -0.025673 -0.006296
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 4
|
||
-0.055556
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:12:56 2020
|
||
Host name : nazare094.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 24 | 13 5 5 1
|
||
@ Number of basis functions 24 | 13 5 5 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 5 2 2 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -458.170556957 2.62D+00 -4.58D+02 5 2 2 0
|
||
Virial theorem: -V/T = 1.996144
|
||
@ MULPOP H 0.22; Cl -0.22;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -458.541696423 4.49D-01 -3.71D-01 5 2 2 0
|
||
Virial theorem: -V/T = 1.988147
|
||
@ MULPOP H -0.94; Cl 0.94;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -458.558047715 1.16D-01 -1.64D-02 5 2 2 0
|
||
Virial theorem: -V/T = 1.989424
|
||
@ MULPOP H -0.96; Cl 0.96;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -458.559532584 1.98D-02 -1.48D-03 5 2 2 0
|
||
Virial theorem: -V/T = 1.989259
|
||
@ MULPOP H -0.96; Cl 0.96;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -458.559588379 2.78D-03 -5.58D-05 5 2 2 0
|
||
Virial theorem: -V/T = 1.989237
|
||
@ MULPOP H -0.96; Cl 0.96;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -458.559589445 4.21D-04 -1.07D-06 5 2 2 0
|
||
Virial theorem: -V/T = 1.989243
|
||
@ MULPOP H -0.96; Cl 0.96;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -458.559589464 9.77D-05 -1.93D-08 5 2 2 0
|
||
Virial theorem: -V/T = 1.989242
|
||
@ MULPOP H -0.96; Cl 0.96;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -458.559589465 1.42D-05 -1.09D-09 5 2 2 0
|
||
Virial theorem: -V/T = 1.989242
|
||
@ MULPOP H -0.96; Cl 0.96;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -458.559589465 3.95D-07 -2.61D-11 5 2 2 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -458.559589465306 3.95D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 5 2 2 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -104.83641485 -10.64796765 -8.14800401 -1.32707015 -0.70456446
|
||
0.21332270 0.49609990 0.79533646 0.96082051 1.18935542
|
||
2.14549736 3.42982716 5.81676394
|
||
|
||
2 B1 -8.08030670 -0.49973771 0.71242637 0.90227329 2.24381043
|
||
|
||
|
||
3 B2 -8.08030670 -0.49973771 0.71242637 0.90227329 2.24381043
|
||
|
||
|
||
4 A2 0.96082051
|
||
|
||
E(LUMO) : 0.21332270 au (symmetry 1)
|
||
- E(HOMO) : -0.49973771 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.71306041 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.019 0.007
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -458.559589465306
|
||
@ Nuclear repulsion: 15.454545454545
|
||
@ Electronic energy: -474.014134919851
|
||
|
||
@ Final gradient norm: 0.000000394821
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:12:56 2020
|
||
Host name : nazare094.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 16Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :s -0.0004 -0.0733 -0.1441 1.3278 1.0639 0.2924 1.5846
|
||
2 H :s 0.0001 0.0308 0.0694 -0.5640 -0.4787 -3.1665 0.5860
|
||
3 H :pz -0.0001 -0.0139 -0.0254 0.1521 0.0955 0.0169 -0.1011
|
||
4 Cl :s 1.0000 0.0041 0.0079 -0.0467 -0.0317 -0.0516 0.0106
|
||
5 Cl :s 0.0004 -0.9743 0.0908 -0.3246 -0.2208 -0.3105 0.0539
|
||
6 Cl :s 0.0009 0.0362 0.0892 0.3353 -0.7980 -0.1927 -0.0638
|
||
7 Cl :s 0.0002 -0.0126 -0.0330 -0.1290 -0.1594 2.7990 -1.8140
|
||
8 Cl :pz -0.0002 0.0302 0.9826 0.1339 0.0979 0.0233 0.0073
|
||
9 Cl :pz -0.0001 -0.0239 -0.0505 -0.0436 -0.6311 -0.0214 -0.3474
|
||
10 Cl :pz -0.0000 0.0059 0.0158 0.1012 0.1201 -0.6648 1.7814
|
||
11 Cl :dxx -0.0003 0.0013 -0.0023 0.0093 -0.0046 -0.0674 -0.0830
|
||
12 Cl :dyy -0.0003 0.0013 -0.0023 0.0093 -0.0046 -0.0674 -0.0830
|
||
13 Cl :dzz -0.0002 0.0040 0.0032 0.0240 0.0373 -0.0303 0.1303
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 H :s -0.9621 -0.0000 -0.6540 -1.4245 -0.7908 14.6055
|
||
2 H :s -0.3490 0.0000 -2.9112 0.0755 -1.6777 -7.3599
|
||
3 H :pz -0.1766 -0.0000 -0.3079 1.7470 -0.1973 2.4987
|
||
4 Cl :s -0.0612 0.0000 -0.1981 -0.2653 -0.0459 -0.8581
|
||
5 Cl :s -0.3683 0.0000 -1.3010 -1.7753 0.3808 -5.8480
|
||
6 Cl :s -0.9091 0.0000 -3.0367 -3.4123 3.3006 -11.4059
|
||
7 Cl :s 2.8417 0.0000 7.4597 3.4963 3.4784 5.2303
|
||
8 Cl :pz -0.2217 -0.0000 -0.0047 0.0439 -0.0550 1.7884
|
||
9 Cl :pz -1.5393 -0.0000 0.4115 -0.6560 -0.0459 6.6794
|
||
10 Cl :pz 1.0742 0.0000 -1.6533 -0.4951 -0.8330 -2.9067
|
||
11 Cl :dxx -0.0115 -0.5000 -0.3825 -0.0829 -1.2678 0.5764
|
||
12 Cl :dyy -0.0115 0.5000 -0.3825 -0.0829 -1.2678 0.5764
|
||
13 Cl :dzz -0.4625 -0.0000 0.0019 0.9328 -1.1553 -0.7218
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5
|
||
1 H :px -0.0011 -0.0430 0.1768 -0.1510 2.3885
|
||
2 Cl :px -0.9998 0.0059 0.1449 0.0799 -0.5593
|
||
3 Cl :px 0.0021 -0.9814 1.5527 0.5993 -2.4250
|
||
4 Cl :px 0.0000 0.0101 -1.9356 -0.5335 1.1128
|
||
5 Cl :dxz 0.0009 0.0204 -0.1124 0.8771 1.5597
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5
|
||
1 H :py -0.0011 -0.0430 0.1768 -0.1510 2.3885
|
||
2 Cl :py -0.9998 0.0059 0.1449 0.0799 -0.5593
|
||
3 Cl :py 0.0021 -0.9814 1.5527 0.5993 -2.4250
|
||
4 Cl :py 0.0000 0.0101 -1.9356 -0.5335 1.1128
|
||
5 Cl :dyz 0.0009 0.0204 -0.1124 0.8771 1.5597
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 Cl :dxy 1.0000
|
||
|
||
Total CPU time used in SIRIUS : 0.04 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:12:56 2020
|
||
Host name : nazare094.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 52
|
||
Number of t2 amplitudes : 2653
|
||
Total number of amplitudes in ccsd : 2705
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -458.7127942873308371
|
||
Iter. 1: Coupled cluster CC2 energy : -458.7127932067151619
|
||
Iter. 2: Coupled cluster CC2 energy : -458.7131391976909072
|
||
Iter. 3: Coupled cluster CC2 energy : -458.7131496600592300
|
||
Iter. 4: Coupled cluster CC2 energy : -458.7131456033329755
|
||
Iter. 5: Coupled cluster CC2 energy : -458.7131457473383875
|
||
Iter. 6: Coupled cluster CC2 energy : -458.7131458193296112
|
||
Iter. 7: Coupled cluster CC2 energy : -458.7131458107528488
|
||
|
||
CC2 energy converged to within 0.10D-07 is -458.713145810753
|
||
Final 2-norm of the CC vector function: 8.02189454D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -458.5595894653
|
||
|
||
Total MP2 energy: -458.7127942873
|
||
|
||
Total CC2 energy: -458.7131458108
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 2705
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 50
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6156214694 16.7519123322
|
||
2 0.8244617268 22.4347448133
|
||
3 0.8465523488 23.0358612165
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -458.097524341337930
|
||
@@ 1 2 -457.888684083993212
|
||
@@ 1 3 -457.866593461972911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0091 %
|
||
|
||
Double Excitation Contribution : 2.9909 %
|
||
|
||
||T1||/||T2|| : 5.6952
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.981847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.066777 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.049847 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.052444 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.049847 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.052444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
Printed all single excitations greater than 0.196986
|
||
|
||
Printed all double excitations greater than 0.034588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8481 %
|
||
|
||
Double Excitation Contribution : 2.1519 %
|
||
|
||
||T1||/||T2|| : 6.7432
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.895652 |
|
||
| 2 2 | 1 2 | 44 | | 0.257730 |
|
||
| 3 3 | 1 2 | 50 | | 0.257727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.054370 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.031007 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.031007 |
|
||
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.031174 |
|
||
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.031174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.197836
|
||
|
||
Printed all double excitations greater than 0.029339
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7659 %
|
||
|
||
Double Excitation Contribution : 1.2341 %
|
||
|
||
||T1||/||T2|| : 8.9461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 44 | | -0.700241 |
|
||
| 3 3 | 1 2 | 50 | | 0.700243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | -0.024731 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | 0.024731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
Printed all single excitations greater than 0.198762
|
||
|
||
Printed all double excitations greater than 0.022218
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 50
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6002806653 16.3344678164
|
||
2 0.7330829856 19.9482027794
|
||
3 0.7819085227 21.2768132292
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -458.112865145486978
|
||
@@ 1 2 -457.980062825135121
|
||
@@ 1 3 -457.931237288018963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1305 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2108 % / 0.6588 %
|
||
|
||
||T1||/||T2|| : 10.6773
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.981511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.030180 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | -0.020043 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.024489 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.025586 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | -0.020043 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.024489 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.025586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.199129
|
||
|
||
|
||
Printed all double excitations greater than 0.018650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9482 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6771 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0842 % / 0.2388 %
|
||
|
||
||T1||/||T2|| : 17.5687
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.789071 |
|
||
| 2 2 | 1 2 | 44 | | -0.405267 |
|
||
| 3 3 | 1 2 | 50 | | -0.405266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.011451 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.013015 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.013015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.199677
|
||
|
||
|
||
Printed all double excitations greater than 0.011365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5957 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1025 % / 0.3019 %
|
||
|
||
||T1||/||T2|| : 15.6946
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.558318 |
|
||
| 2 2 | 1 2 | 44 | | 0.559863 |
|
||
| 3 3 | 1 2 | 50 | | 0.559825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 26 25 | (-) 350 | -0.003469 |
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005164 |
|
||
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.004021 |
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.007830 |
|
||
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | -0.006726 |
|
||
| 1 1 1 1 | 5 2 5 4 | 37 26 | (+) 692 | 0.003775 |
|
||
| 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | 0.003046 |
|
||
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.003022 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.002885 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.008180 |
|
||
| 1 1 1 1 | 5 3 5 5 | 37 35 | (-) 701 | 0.003477 |
|
||
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | 0.003524 |
|
||
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.004794 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003012 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.007067 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.007399 |
|
||
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | 0.003616 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.004376 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.005037 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.004771 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.002654 |
|
||
| 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.006813 |
|
||
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.009321 |
|
||
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.004794 |
|
||
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.009262 |
|
||
| 2 1 2 1 | 3 2 2 5 | 46 34 | (+) 1069 | 0.002776 |
|
||
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | 0.003275 |
|
||
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | -0.005659 |
|
||
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | 0.004289 |
|
||
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | -0.005556 |
|
||
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | 0.002693 |
|
||
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | 0.005670 |
|
||
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.003818 |
|
||
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.004051 |
|
||
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.004794 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003012 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.007066 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.007399 |
|
||
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | -0.003615 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.004376 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.005037 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.004770 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.002653 |
|
||
| 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.006813 |
|
||
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.009320 |
|
||
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.004794 |
|
||
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.009262 |
|
||
| 3 1 3 1 | 3 2 2 5 | 52 34 | (+) 1360 | 0.002775 |
|
||
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | 0.003275 |
|
||
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | -0.005659 |
|
||
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | 0.004288 |
|
||
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | 0.005556 |
|
||
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | -0.002694 |
|
||
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | 0.005670 |
|
||
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.003818 |
|
||
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.004051 |
|
||
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.008373 |
|
||
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.002929 |
|
||
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.002930 |
|
||
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.004651 |
|
||
| 2 2 1 1 | 2 1 5 4 | 14 10 | (+) 1479 | 0.003072 |
|
||
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.005767 |
|
||
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.002795 |
|
||
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.008209 |
|
||
| 2 2 1 1 | 3 2 5 5 | 15 14 | (-) 1497 | -0.002569 |
|
||
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.005663 |
|
||
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | 0.003594 |
|
||
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.008949 |
|
||
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | -0.003523 |
|
||
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.003640 |
|
||
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.005329 |
|
||
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | -0.004257 |
|
||
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | 0.008785 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.005125 |
|
||
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.008840 |
|
||
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | 0.003881 |
|
||
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | -0.004205 |
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | 0.003616 |
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.008948 |
|
||
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | -0.005557 |
|
||
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | -0.008785 |
|
||
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | 0.002693 |
|
||
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | 0.004205 |
|
||
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.003821 |
|
||
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | -0.004642 |
|
||
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | 0.007168 |
|
||
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.003149 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.004642 |
|
||
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | -0.007169 |
|
||
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.007642 |
|
||
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.003149 |
|
||
| 3 3 1 1 | 2 1 5 4 | 14 10 | (+) 2040 | 0.003070 |
|
||
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.005765 |
|
||
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.002795 |
|
||
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.008209 |
|
||
| 3 3 1 1 | 3 2 5 5 | 15 14 | (-) 2058 | -0.002569 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | 0.003615 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.008947 |
|
||
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | -0.005556 |
|
||
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | -0.008785 |
|
||
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | 0.002694 |
|
||
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | 0.004205 |
|
||
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.005663 |
|
||
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | 0.003593 |
|
||
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.008946 |
|
||
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.003521 |
|
||
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.003640 |
|
||
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.005328 |
|
||
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | -0.004257 |
|
||
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | -0.008785 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.005123 |
|
||
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.008839 |
|
||
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | 0.003880 |
|
||
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | 0.004205 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.004640 |
|
||
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | 0.007168 |
|
||
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.003149 |
|
||
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.003835 |
|
||
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | 0.004641 |
|
||
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | -0.007169 |
|
||
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.003149 |
|
||
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.003022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
|
||
Printed all single excitations greater than 0.199595
|
||
|
||
|
||
Printed all double excitations greater than 0.002543
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4321153485 11.7584567708
|
||
2 0.6492302499 17.6664537706
|
||
3 0.8921203309 24.2758290850
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -458.281030462262834
|
||
@@ 2 2 -458.063915560857879
|
||
@@ 2 3 -457.821025479876482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0262 %
|
||
|
||
Double Excitation Contribution : 1.9738 %
|
||
|
||
||T1||/||T2|| : 7.0473
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.987436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.030574 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.063594 |
|
||
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.029380 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.048915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.198016
|
||
|
||
Printed all double excitations greater than 0.028098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5551 %
|
||
|
||
Double Excitation Contribution : 1.4449 %
|
||
|
||
||T1||/||T2|| : 8.2588
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.978260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.029857 |
|
||
| 2 1 1 1 | 2 8 4 5 | 11 40 | 1298 | -0.024467 |
|
||
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.034722 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.035403 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.027639 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.027639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.198550
|
||
|
||
Printed all double excitations greater than 0.024041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0801 %
|
||
|
||
Double Excitation Contribution : 1.9199 %
|
||
|
||
||T1||/||T2|| : 7.1474
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.971406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.027847 |
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.031065 |
|
||
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.044250 |
|
||
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.029687 |
|
||
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.028801 |
|
||
| 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.027998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.198071
|
||
|
||
Printed all double excitations greater than 0.027712
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4167408805 11.3400962154
|
||
2 0.5974780373 16.2582044312
|
||
3 0.8577862170 23.3415503211
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -458.296404930250048
|
||
@@ 2 2 -458.115667773409314
|
||
@@ 2 3 -457.855359593740218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4030 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1648 % / 0.4323 %
|
||
|
||
||T1||/||T2|| : 12.9034
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.991556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.025531 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.018986 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.024155 |
|
||
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | -0.017279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199402
|
||
|
||
|
||
Printed all double excitations greater than 0.015453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6673 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0715 % / 0.2612 %
|
||
|
||
||T1||/||T2|| : 17.3089
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.969245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.016153 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.013241 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.013241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.199667
|
||
|
||
|
||
Printed all double excitations greater than 0.011536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5062 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1137 % / 0.3800 %
|
||
|
||
||T1||/||T2|| : 14.1961
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.200488 |
|
||
| 1 2 | 3 2 | 26 | | 0.954283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.016870 |
|
||
| 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.015133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.199506
|
||
|
||
|
||
Printed all double excitations greater than 0.014054
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4321153485 11.7584567708
|
||
2 0.6492302499 17.6664537706
|
||
3 0.8921203309 24.2758290850
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -458.281030462262834
|
||
@@ 3 2 -458.063915560857879
|
||
@@ 3 3 -457.821025479876482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0262 %
|
||
|
||
Double Excitation Contribution : 1.9738 %
|
||
|
||
||T1||/||T2|| : 7.0473
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.987436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.030574 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.048915 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.063594 |
|
||
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.029380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.198016
|
||
|
||
Printed all double excitations greater than 0.028098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5551 %
|
||
|
||
Double Excitation Contribution : 1.4449 %
|
||
|
||
||T1||/||T2|| : 8.2588
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.978260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.027639 |
|
||
| 3 2 1 2 | 1 3 4 1 | 10 43 | 1396 | -0.024467 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.029857 |
|
||
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.034722 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.035403 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.027639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.198550
|
||
|
||
Printed all double excitations greater than 0.024041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0801 %
|
||
|
||
Double Excitation Contribution : 1.9199 %
|
||
|
||
||T1||/||T2|| : 7.1474
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.971406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.029687 |
|
||
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.028801 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.027847 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.031065 |
|
||
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | -0.044250 |
|
||
| 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.027998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.198071
|
||
|
||
Printed all double excitations greater than 0.027712
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4167408805 11.3400962154
|
||
2 0.5974780373 16.2582044312
|
||
3 0.8577862170 23.3415503211
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -458.296404930250048
|
||
@@ 3 2 -458.115667773409314
|
||
@@ 3 3 -457.855359593740218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4030 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1648 % / 0.4323 %
|
||
|
||
||T1||/||T2|| : 12.9034
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.991556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.024155 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.025531 |
|
||
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | -0.017279 |
|
||
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.018986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199402
|
||
|
||
|
||
Printed all double excitations greater than 0.015453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6673 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0715 % / 0.2612 %
|
||
|
||
||T1||/||T2|| : 17.3089
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.969245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.013241 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.016153 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.013241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.199667
|
||
|
||
|
||
Printed all double excitations greater than 0.011536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5062 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1137 % / 0.3800 %
|
||
|
||
||T1||/||T2|| : 14.1961
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.200488 |
|
||
| 1 3 | 3 2 | 28 | | 0.954283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.016870 |
|
||
| 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | 0.015133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.199506
|
||
|
||
|
||
Printed all double excitations greater than 0.014054
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1990
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8461787966 23.0256963454
|
||
2 0.8465524347 23.0358635542
|
||
3 0.9593289718 26.1046692367
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -457.866967014122679
|
||
@@ 4 2 -457.866593376063747
|
||
@@ 4 3 -457.753816838905323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6392 %
|
||
|
||
Double Excitation Contribution : 1.3608 %
|
||
|
||
||T1||/||T2|| : 8.5140
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.698024 |
|
||
| 3 2 | 1 2 | 9 | | 0.698069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.024681 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.024681 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.024680 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.024680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.198635
|
||
|
||
Printed all double excitations greater than 0.023330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5949 %
|
||
|
||
Double Excitation Contribution : 1.4051 %
|
||
|
||
||T1||/||T2|| : 8.3768
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.699573 |
|
||
| 3 2 | 1 2 | 9 | | 0.699698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.024711 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.024707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.198590
|
||
|
||
Printed all double excitations greater than 0.023707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6506 %
|
||
|
||
Double Excitation Contribution : 1.3494 %
|
||
|
||
||T1||/||T2|| : 8.5502
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 16 | | 0.698367 |
|
||
| 3 2 | 2 2 | 10 | | -0.698375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.025600 |
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.025600 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.025599 |
|
||
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.025599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.198646
|
||
|
||
Printed all double excitations greater than 0.023233
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3963
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8089450994 22.0125159037
|
||
2 0.8482595584 23.0823167538
|
||
3 0.9159056174 24.9230596560
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -457.904200711382998
|
||
@@ 4 2 -457.864886252337215
|
||
@@ 4 3 -457.797240193322580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6441 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0865 % / 0.2694 %
|
||
|
||
||T1||/||T2|| : 16.7324
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.700102 |
|
||
| 3 2 | 1 2 | 9 | | 0.700103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.012286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.199644
|
||
|
||
|
||
Printed all double excitations greater than 0.011932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5859 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0858 % / 0.3283 %
|
||
|
||
||T1||/||T2|| : 15.5078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.701585 |
|
||
| 3 2 | 1 2 | 9 | | -0.701585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.010469 |
|
||
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.004095 |
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.008041 |
|
||
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.004095 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.003088 |
|
||
| 3 2 1 1 | 1 1 4 5 | 10 13 | (+) 406 | -0.003810 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.005334 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.003088 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.008133 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.005334 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.008040 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.008133 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.006862 |
|
||
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.004749 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.006997 |
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.004952 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005389 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.006997 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.004217 |
|
||
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.003653 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.006938 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.006938 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.005756 |
|
||
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | 0.002821 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.002788 |
|
||
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003043 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.004433 |
|
||
| 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | 0.003043 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005389 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.006997 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.006938 |
|
||
| 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | 0.003043 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.005756 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.006862 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004217 |
|
||
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.002821 |
|
||
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.004749 |
|
||
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.003653 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.002788 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.006997 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.006938 |
|
||
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003043 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.004952 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.004433 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.006357 |
|
||
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.002951 |
|
||
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.004896 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.004237 |
|
||
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.008940 |
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.010111 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.006571 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.006668 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.006357 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.006357 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.010975 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.006572 |
|
||
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.005490 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | -0.006583 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.006668 |
|
||
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | 0.003903 |
|
||
| 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | 0.003293 |
|
||
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.002951 |
|
||
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.004555 |
|
||
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.002951 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.006357 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.002951 |
|
||
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | -0.008940 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.004237 |
|
||
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004896 |
|
||
| 1 1 3 2 | 8 7 1 2 | 25 30 | (+) 982 | 0.005662 |
|
||
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.005490 |
|
||
| 1 1 3 2 | 1 7 2 2 | 26 30 | (+) 983 | -0.004211 |
|
||
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | 0.004555 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.004237 |
|
||
| 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.003062 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004237 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | -0.007021 |
|
||
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | 0.005647 |
|
||
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003811 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.005389 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.007021 |
|
||
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.002692 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.011327 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | -0.002620 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | 0.002699 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.003031 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | 0.004015 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.005754 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.004678 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.005647 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.004186 |
|
||
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.004135 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | 0.004483 |
|
||
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | -0.005834 |
|
||
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | -0.003095 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.005899 |
|
||
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | -0.002626 |
|
||
| 3 1 2 1 | 2 2 2 5 | 10 34 | (-) 1660 | -0.002837 |
|
||
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | 0.007021 |
|
||
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | -0.005647 |
|
||
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | -0.004196 |
|
||
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | -0.003399 |
|
||
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.004977 |
|
||
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004196 |
|
||
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003399 |
|
||
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003811 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.005389 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.007021 |
|
||
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | -0.002692 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.004186 |
|
||
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004135 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.004015 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.005754 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.004678 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.005647 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.011327 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.002620 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.004977 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.002699 |
|
||
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003095 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.005899 |
|
||
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.002626 |
|
||
| 3 3 2 3 | 2 3 2 2 | 10 52 | (-) 1966 | 0.002837 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004483 |
|
||
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.005834 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
|
||
Printed all single excitations greater than 0.199585
|
||
|
||
|
||
Printed all double excitations greater than 0.002574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7241 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0562 % / 0.2197 %
|
||
|
||
||T1||/||T2|| : 19.0114
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 16 | | 0.695224 |
|
||
| 3 2 | 2 2 | 10 | | 0.695222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.011983 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.011984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.199724
|
||
|
||
|
||
Printed all double excitations greater than 0.010505
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 52
|
||
Number of t2 amplitudes : 2653
|
||
Total number of amplitudes in ccsd : 2705
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -458.7131458107528488
|
||
Iter. 1: Coupled cluster CCSD energy : -458.7246552169794995
|
||
Iter. 2: Coupled cluster CCSD energy : -458.7268935664322385
|
||
Iter. 3: Coupled cluster CCSD energy : -458.7269553200986820
|
||
Iter. 4: Coupled cluster CCSD energy : -458.7269502086887201
|
||
Iter. 5: Coupled cluster CCSD energy : -458.7269490953225386
|
||
Iter. 6: Coupled cluster CCSD energy : -458.7269497981550899
|
||
Iter. 7: Coupled cluster CCSD energy : -458.7269497412244164
|
||
Iter. 8: Coupled cluster CCSD energy : -458.7269497386012063
|
||
|
||
CCSD energy converged to within 0.10D-07 is -458.726949738601
|
||
Final 2-norm of the CC vector function: 5.30506093D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -458.5595894653
|
||
|
||
Total RSTAR energy: -458.7131458108
|
||
|
||
Total CCSD energy: -458.7269497386
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 2705
|
||
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 0.6051601382 16.4672450293
|
||
2 0.8138781910 22.1467521548
|
||
3 0.8414920912 22.8981646045
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -458.121789600395118
|
||
@@ 1 2 -457.913071547623133
|
||
@@ 1 3 -457.885457647357725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0850 %
|
||
|
||
Double Excitation Contribution : 4.9150 %
|
||
|
||
||T1||/||T2|| : 4.3984
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.972208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.085602 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.054000 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.068938 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.054000 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.068938 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.045760 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.045760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.195023
|
||
|
||
Printed all double excitations greater than 0.044340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1468 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7946 %
|
||
|
||
Double Excitation Contribution : 4.2054 %
|
||
|
||
||T1||/||T2|| : 4.7727
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.887919 |
|
||
| 2 2 | 1 2 | 44 | | 0.252687 |
|
||
| 3 3 | 1 2 | 50 | | 0.252687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.080553 |
|
||
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.041345 |
|
||
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.041345 |
|
||
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.047306 |
|
||
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.044985 |
|
||
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.044985 |
|
||
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.047306 |
|
||
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.044985 |
|
||
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.044985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.195749
|
||
|
||
Printed all double excitations greater than 0.041014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5862 %
|
||
|
||
Double Excitation Contribution : 2.4138 %
|
||
|
||
||T1||/||T2|| : 6.3583
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 44 | | -0.696641 |
|
||
| 3 3 | 1 2 | 50 | | 0.696641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 4 | 44 25 | 971 | -0.007881 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.006442 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.006809 |
|
||
| 2 1 2 1 | 1 2 2 5 | 44 34 | 980 | -0.012694 |
|
||
| 2 1 2 1 | 1 3 2 5 | 44 35 | 981 | -0.011576 |
|
||
| 3 1 3 1 | 1 1 2 4 | 50 25 | 1250 | 0.007881 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.006442 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.006809 |
|
||
| 3 1 3 1 | 1 2 2 5 | 50 34 | 1259 | 0.012694 |
|
||
| 3 1 3 1 | 1 3 2 5 | 50 35 | 1260 | 0.011576 |
|
||
| 2 2 2 2 | 1 1 2 2 | 44 44 | 990 | 0.027405 |
|
||
| 2 2 2 2 | 2 1 2 2 | 45 44 | 1034 | 0.016286 |
|
||
| 2 2 2 2 | 2 2 2 2 | 45 45 | 1035 | -0.015535 |
|
||
| 2 2 2 2 | 3 2 2 2 | 46 45 | 1080 | 0.007688 |
|
||
| 3 3 3 3 | 1 1 2 2 | 50 50 | 1275 | -0.027405 |
|
||
| 3 3 3 3 | 2 1 2 2 | 51 50 | 1325 | -0.016286 |
|
||
| 3 3 3 3 | 2 2 2 2 | 51 51 | 1326 | 0.015535 |
|
||
| 3 3 3 3 | 3 2 2 2 | 52 51 | 1377 | -0.007688 |
|
||
| 2 2 1 1 | 1 1 4 4 | 10 10 | 1433 | 0.011869 |
|
||
| 2 2 1 1 | 2 1 4 4 | 11 10 | 1443 | -0.010440 |
|
||
| 2 2 1 1 | 2 1 5 4 | 14 10 | 1479 | -0.018278 |
|
||
| 2 2 1 1 | 1 2 5 4 | 13 11 | 1467 | -0.009174 |
|
||
| 2 2 1 1 | 2 1 5 5 | 14 13 | 1482 | 0.021976 |
|
||
| 2 2 1 1 | 3 1 5 5 | 15 13 | 1496 | 0.006568 |
|
||
| 1 2 2 1 | 2 1 2 4 | 25 10 | 1688 | 0.013829 |
|
||
| 1 2 2 1 | 3 1 2 4 | 26 10 | 1713 | -0.007648 |
|
||
| 1 2 2 1 | 4 1 2 4 | 27 10 | 1739 | 0.016568 |
|
||
| 1 2 2 1 | 1 1 2 5 | 24 13 | 1667 | 0.007715 |
|
||
| 1 2 2 1 | 2 1 2 5 | 25 13 | 1691 | -0.012441 |
|
||
| 1 2 2 1 | 4 1 2 5 | 27 13 | 1742 | -0.017488 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.012033 |
|
||
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | 0.008325 |
|
||
| 1 2 2 1 | 3 2 2 5 | 26 14 | 1717 | 0.006752 |
|
||
| 1 2 2 1 | 4 2 2 5 | 27 14 | 1743 | 0.007750 |
|
||
| 1 2 2 1 | 5 2 2 5 | 28 14 | 1770 | 0.009458 |
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | -0.028825 |
|
||
| 4 2 3 1 | 1 1 2 5 | 33 13 | 1919 | 0.020543 |
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.021053 |
|
||
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.024959 |
|
||
| 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.029716 |
|
||
| 1 1 2 2 | 4 1 2 2 | 27 24 | 1753 | 0.028008 |
|
||
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.019296 |
|
||
| 1 1 2 2 | 5 2 2 2 | 28 25 | 1781 | -0.015627 |
|
||
| 1 1 2 2 | 5 3 2 2 | 28 26 | 1782 | 0.014238 |
|
||
| 1 1 2 2 | 4 4 2 2 | 27 27 | 1756 | -0.013129 |
|
||
| 1 1 2 2 | 5 4 2 2 | 28 27 | 1783 | -0.023019 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | -0.013811 |
|
||
| 4 1 3 2 | 1 3 2 2 | 33 26 | 1932 | 0.006543 |
|
||
| 4 1 3 2 | 1 5 2 2 | 33 28 | 1934 | 0.008793 |
|
||
| 4 4 3 3 | 1 1 2 2 | 33 33 | 1939 | 0.012913 |
|
||
| 3 3 1 1 | 1 1 4 4 | 10 10 | 1994 | -0.011869 |
|
||
| 3 3 1 1 | 2 1 4 4 | 11 10 | 2004 | 0.010440 |
|
||
| 3 3 1 1 | 2 1 5 4 | 14 10 | 2040 | 0.018278 |
|
||
| 3 3 1 1 | 1 2 5 4 | 13 11 | 2028 | 0.009174 |
|
||
| 3 3 1 1 | 2 1 5 5 | 14 13 | 2043 | -0.021976 |
|
||
| 3 3 1 1 | 3 1 5 5 | 15 13 | 2057 | -0.006568 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | 0.028825 |
|
||
| 4 3 2 1 | 1 1 2 5 | 17 13 | 2088 | -0.020543 |
|
||
| 1 3 3 1 | 2 1 2 4 | 27 10 | 2300 | -0.013829 |
|
||
| 1 3 3 1 | 3 1 2 4 | 28 10 | 2327 | 0.007648 |
|
||
| 1 3 3 1 | 4 1 2 4 | 29 10 | 2355 | 0.016568 |
|
||
| 1 3 3 1 | 1 1 2 5 | 26 13 | 2277 | -0.007715 |
|
||
| 1 3 3 1 | 2 1 2 5 | 27 13 | 2303 | 0.012441 |
|
||
| 1 3 3 1 | 4 1 2 5 | 29 13 | 2358 | -0.017488 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | 0.012033 |
|
||
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.008325 |
|
||
| 1 3 3 1 | 3 2 2 5 | 28 14 | 2331 | -0.006752 |
|
||
| 1 3 3 1 | 4 2 2 5 | 29 14 | 2359 | 0.007750 |
|
||
| 1 3 3 1 | 5 2 2 5 | 30 14 | 2388 | -0.009458 |
|
||
| 4 4 2 2 | 1 1 2 2 | 17 17 | 2092 | -0.012913 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | 0.013811 |
|
||
| 1 4 3 2 | 3 1 2 2 | 28 17 | 2334 | -0.006543 |
|
||
| 1 4 3 2 | 5 1 2 2 | 30 17 | 2391 | -0.008793 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.021053 |
|
||
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.024959 |
|
||
| 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.029716 |
|
||
| 1 1 3 3 | 4 1 2 2 | 29 26 | 2371 | 0.028008 |
|
||
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.019296 |
|
||
| 1 1 3 3 | 5 2 2 2 | 30 27 | 2401 | 0.015627 |
|
||
| 1 1 3 3 | 5 3 2 2 | 30 28 | 2402 | -0.014238 |
|
||
| 1 1 3 3 | 4 4 2 2 | 29 29 | 2374 | 0.013129 |
|
||
| 1 1 3 3 | 5 4 2 2 | 30 29 | 2403 | -0.023019 |
|
||
| 3 4 2 1 | 1 1 2 4 | 9 4 | 2540 | 0.020814 |
|
||
| 3 4 2 1 | 1 1 2 5 | 9 5 | 2541 | -0.018295 |
|
||
| 2 4 3 1 | 1 1 2 4 | 15 4 | 2609 | -0.020814 |
|
||
| 2 4 3 1 | 1 1 2 5 | 15 5 | 2610 | 0.018295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
Printed all single excitations greater than 0.197571
|
||
|
||
Printed all double excitations greater than 0.006215
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5358
|
||
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 0.5912601795 16.0890079120
|
||
2 0.7291729838 19.8418062185
|
||
3 0.7775086723 21.1570872079
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -458.135689559117054
|
||
@@ 1 2 -457.997776754772190
|
||
@@ 1 3 -457.949441066324596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6765 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2166 % / 1.1069 %
|
||
|
||
||T1||/||T2|| : 8.6347
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.980985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.038367 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.027955 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.034220 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.027955 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.034220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198672
|
||
|
||
|
||
Printed all double excitations greater than 0.023009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4130 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1100 % / 0.4769 %
|
||
|
||
||T1||/||T2|| : 13.0140
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.815303 |
|
||
| 2 2 | 1 2 | 44 | | -0.377275 |
|
||
| 3 3 | 1 2 | 50 | | -0.377275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.017887 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.016898 |
|
||
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.015934 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.016898 |
|
||
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.015934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.199412
|
||
|
||
|
||
Printed all double excitations greater than 0.015323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3489 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1160 % / 0.5351 %
|
||
|
||
||T1||/||T2|| : 12.3526
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.517998 |
|
||
| 2 2 | 1 2 | 44 | | 0.580850 |
|
||
| 3 3 | 1 2 | 50 | | 0.580829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.006094 |
|
||
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.005607 |
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.010007 |
|
||
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | -0.008855 |
|
||
| 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | 0.003473 |
|
||
| 1 1 1 1 | 1 3 5 4 | 33 27 | (-) 555 | -0.003598 |
|
||
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.004162 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.013017 |
|
||
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | 0.003272 |
|
||
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005448 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003384 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006703 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.007870 |
|
||
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | 0.003778 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.004379 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.005740 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005162 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.004198 |
|
||
| 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.005019 |
|
||
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.011711 |
|
||
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006291 |
|
||
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.012721 |
|
||
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | 0.003517 |
|
||
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | -0.007900 |
|
||
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | 0.006296 |
|
||
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | -0.005404 |
|
||
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | 0.003452 |
|
||
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | 0.006101 |
|
||
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.003689 |
|
||
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.004136 |
|
||
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005447 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003384 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006703 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.007870 |
|
||
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | -0.003778 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.004379 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.005740 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005161 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.004198 |
|
||
| 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.005019 |
|
||
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.011711 |
|
||
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006291 |
|
||
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.012721 |
|
||
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | 0.003517 |
|
||
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | -0.007899 |
|
||
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | 0.006296 |
|
||
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | 0.005404 |
|
||
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | -0.003452 |
|
||
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | 0.006101 |
|
||
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.003689 |
|
||
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.004136 |
|
||
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.011581 |
|
||
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.003733 |
|
||
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.003733 |
|
||
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.005175 |
|
||
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.006709 |
|
||
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.004381 |
|
||
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.010557 |
|
||
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.007320 |
|
||
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | 0.005536 |
|
||
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.011389 |
|
||
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | -0.004874 |
|
||
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005711 |
|
||
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.008002 |
|
||
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | -0.007318 |
|
||
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | 0.011540 |
|
||
| 1 2 2 1 | 5 1 2 5 | 28 13 | (-) 1769 | 0.003354 |
|
||
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.003567 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.007386 |
|
||
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.013660 |
|
||
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | 0.005425 |
|
||
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | -0.004780 |
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | 0.003778 |
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.011389 |
|
||
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | -0.005404 |
|
||
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | -0.011540 |
|
||
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | 0.003452 |
|
||
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | 0.004780 |
|
||
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.005836 |
|
||
| 1 1 2 2 | 3 1 2 2 | 26 24 | (-) 1727 | 0.003777 |
|
||
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | -0.006150 |
|
||
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | 0.010564 |
|
||
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.003884 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.006150 |
|
||
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | -0.010564 |
|
||
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.009779 |
|
||
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.003884 |
|
||
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.006709 |
|
||
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.004380 |
|
||
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.010557 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | 0.003778 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.011389 |
|
||
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | -0.005404 |
|
||
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | -0.011540 |
|
||
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | 0.003452 |
|
||
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | 0.004780 |
|
||
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.007320 |
|
||
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | 0.005535 |
|
||
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.011389 |
|
||
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.004874 |
|
||
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005711 |
|
||
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.008002 |
|
||
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | -0.007318 |
|
||
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | -0.011540 |
|
||
| 1 3 3 1 | 5 1 2 5 | 30 13 | (-) 2387 | 0.003354 |
|
||
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.003567 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.007386 |
|
||
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.013660 |
|
||
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | 0.005425 |
|
||
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | 0.004780 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.006149 |
|
||
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | 0.010564 |
|
||
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.003884 |
|
||
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.005836 |
|
||
| 1 1 3 3 | 3 1 2 2 | 28 26 | (-) 2343 | 0.003777 |
|
||
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | 0.006149 |
|
||
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | -0.010564 |
|
||
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.003884 |
|
||
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.004162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.199348
|
||
|
||
|
||
Printed all double excitations greater than 0.003228
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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 0.4288623366 11.6699378144
|
||
2 0.6456552106 17.5691720036
|
||
3 0.8831899696 24.0328215925
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -458.298087402000476
|
||
@@ 2 2 -458.081294527973171
|
||
@@ 2 3 -457.843759769025610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6699 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1487 %
|
||
|
||
Double Excitation Contribution : 2.8513 %
|
||
|
||
||T1||/||T2|| : 5.8371
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.982927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.079181 |
|
||
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.034465 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.054613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.197128
|
||
|
||
Printed all double excitations greater than 0.033771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5228 %
|
||
|
||
Double Excitation Contribution : 2.4772 %
|
||
|
||
||T1||/||T2|| : 6.2744
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.973882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.042740 |
|
||
| 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | -0.032601 |
|
||
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.048374 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.049933 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.032464 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.032464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.197507
|
||
|
||
Printed all double excitations greater than 0.031479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2905 %
|
||
|
||
Double Excitation Contribution : 3.7095 %
|
||
|
||
||T1||/||T2|| : 5.0949
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.963273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.039019 |
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.046623 |
|
||
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.066699 |
|
||
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.041516 |
|
||
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.042704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.196255
|
||
|
||
Printed all double excitations greater than 0.038520
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
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 0.4142070737 11.2711478236
|
||
2 0.5953468232 16.2002111439
|
||
3 0.8501300841 23.1332163460
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -458.312742664950520
|
||
@@ 2 2 -458.131602915415385
|
||
@@ 2 3 -457.876819654533620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2159 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1646 % / 0.6196 %
|
||
|
||
||T1||/||T2|| : 11.2486
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.990599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.030911 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.018725 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.028194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.199214
|
||
|
||
|
||
Printed all double excitations greater than 0.017710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4828 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0736 % / 0.4436 %
|
||
|
||
||T1||/||T2|| : 13.8693
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.969266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.021486 |
|
||
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.015437 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.016682 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.016682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.199482
|
||
|
||
|
||
Printed all double excitations greater than 0.014383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0972 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1293 % / 0.7735 %
|
||
|
||
||T1||/||T2|| : 10.4768
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.954550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.019882 |
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.026762 |
|
||
| 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.026339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
|
||
Printed all single excitations greater than 0.199095
|
||
|
||
|
||
Printed all double excitations greater than 0.019004
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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 0.4288623366 11.6699378144
|
||
2 0.6456552106 17.5691720036
|
||
3 0.8831899696 24.0328215925
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -458.298087402000476
|
||
@@ 3 2 -458.081294527973171
|
||
@@ 3 3 -457.843759769025610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6699 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1487 %
|
||
|
||
Double Excitation Contribution : 2.8513 %
|
||
|
||
||T1||/||T2|| : 5.8371
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.982927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.054613 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.079181 |
|
||
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.034465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.197128
|
||
|
||
Printed all double excitations greater than 0.033771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5228 %
|
||
|
||
Double Excitation Contribution : 2.4772 %
|
||
|
||
||T1||/||T2|| : 6.2744
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.973882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | -0.032601 |
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.032464 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.042740 |
|
||
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.048374 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.049933 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.032464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.197507
|
||
|
||
Printed all double excitations greater than 0.031479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2905 %
|
||
|
||
Double Excitation Contribution : 3.7095 %
|
||
|
||
||T1||/||T2|| : 5.0949
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.963273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.041516 |
|
||
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.042704 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.039019 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.046623 |
|
||
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | -0.066699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.196255
|
||
|
||
Printed all double excitations greater than 0.038520
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
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 0.4142070737 11.2711478236
|
||
2 0.5953468232 16.2002111439
|
||
3 0.8501300841 23.1332163460
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -458.312742664950520
|
||
@@ 3 2 -458.131602915415385
|
||
@@ 3 3 -457.876819654533676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2159 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1646 % / 0.6196 %
|
||
|
||
||T1||/||T2|| : 11.2486
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.990599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.028194 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.030911 |
|
||
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.018725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.199214
|
||
|
||
|
||
Printed all double excitations greater than 0.017710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4828 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0736 % / 0.4436 %
|
||
|
||
||T1||/||T2|| : 13.8693
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.969266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.015437 |
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.016682 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.021486 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.016682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.199482
|
||
|
||
|
||
Printed all double excitations greater than 0.014383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0972 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1293 % / 0.7735 %
|
||
|
||
||T1||/||T2|| : 10.4768
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.954550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.019882 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.026762 |
|
||
| 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | 0.026339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
|
||
Printed all single excitations greater than 0.199095
|
||
|
||
|
||
Printed all double excitations greater than 0.019004
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1990
|
||
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 0.8403319493 22.8665955366
|
||
2 0.8414921074 22.8981650441
|
||
3 0.9532709385 25.9398217627
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -457.886617789288835
|
||
@@ 4 2 -457.885457631201461
|
||
@@ 4 3 -457.773678800138669
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3377 %
|
||
|
||
Double Excitation Contribution : 2.6623 %
|
||
|
||
||T1||/||T2|| : 6.0467
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.694276 |
|
||
| 3 2 | 1 2 | 9 | | 0.694275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007563 |
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.019453 |
|
||
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007563 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.009469 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.009469 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.024015 |
|
||
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.006845 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.019453 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.024015 |
|
||
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.006845 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014516 |
|
||
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.008730 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.029928 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.029928 |
|
||
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.006651 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.012813 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.021630 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.021630 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014101 |
|
||
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.008897 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010514 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.029928 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.021630 |
|
||
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.006651 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014101 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.014516 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.012813 |
|
||
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.008897 |
|
||
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.008730 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.029928 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.021630 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010514 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.029146 |
|
||
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | -0.019161 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.023810 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.014603 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.008154 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.029146 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.029146 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.014603 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | -0.019161 |
|
||
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.019161 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.008154 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.029146 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | -0.019161 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.023810 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.023810 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.023810 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.021217 |
|
||
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019152 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.021217 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.023712 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.010907 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.006772 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.012729 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.013290 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.010593 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019152 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.023712 |
|
||
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007486 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.006954 |
|
||
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007917 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.012729 |
|
||
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.021217 |
|
||
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019152 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021217 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.023712 |
|
||
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007486 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.013290 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.010593 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019152 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.023712 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.010907 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.006772 |
|
||
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.007917 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.012729 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.006954 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.012729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
Printed all single excitations greater than 0.197320
|
||
|
||
Printed all double excitations greater than 0.006527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1950 %
|
||
|
||
Double Excitation Contribution : 2.8050 %
|
||
|
||
||T1||/||T2|| : 5.8865
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.695243 |
|
||
| 3 2 | 1 2 | 9 | | 0.695243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.042023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.197175
|
||
|
||
Printed all double excitations greater than 0.033496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9398 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3707 %
|
||
|
||
Double Excitation Contribution : 2.6293 %
|
||
|
||
||T1||/||T2|| : 6.0854
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 16 | | 0.694913 |
|
||
| 3 2 | 2 2 | 10 | | -0.694913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.012833 |
|
||
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.012833 |
|
||
| 3 2 1 1 | 2 2 5 4 | 14 11 | 344 | -0.008974 |
|
||
| 3 2 1 1 | 2 2 4 5 | 11 14 | 440 | 0.008974 |
|
||
| 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.014981 |
|
||
| 1 2 3 1 | 1 2 2 4 | 26 11 | 356 | -0.015213 |
|
||
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.031875 |
|
||
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.009064 |
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.031875 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | -0.006701 |
|
||
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.011374 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.025860 |
|
||
| 1 2 3 1 | 2 2 2 5 | 27 14 | 456 | -0.030405 |
|
||
| 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | 0.030405 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.031875 |
|
||
| 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | -0.030405 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | 0.006701 |
|
||
| 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.014981 |
|
||
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.011374 |
|
||
| 3 1 1 2 | 2 5 4 2 | 11 28 | 902 | 0.015213 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.025860 |
|
||
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.031875 |
|
||
| 3 1 1 2 | 2 6 5 2 | 14 29 | 938 | -0.030405 |
|
||
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.009064 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.013298 |
|
||
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.016307 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.007561 |
|
||
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | 0.013602 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.013298 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.013298 |
|
||
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.016307 |
|
||
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.016307 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.013298 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.016307 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.007561 |
|
||
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | 0.013602 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.007561 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.007561 |
|
||
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | 0.013602 |
|
||
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | -0.013602 |
|
||
| 4 1 1 1 | 1 5 3 2 | 3 13 | 1296 | -0.022771 |
|
||
| 4 1 1 1 | 1 8 4 2 | 4 16 | 1348 | 0.023872 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.010648 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.022423 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.012026 |
|
||
| 4 1 1 1 | 1 6 2 4 | 2 30 | 1584 | -0.011946 |
|
||
| 4 1 1 1 | 1 6 3 4 | 3 30 | 1585 | 0.022771 |
|
||
| 4 1 1 1 | 1 6 4 4 | 4 30 | 1586 | 0.006728 |
|
||
| 4 1 1 1 | 1 7 2 4 | 2 31 | 1601 | 0.007520 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.009728 |
|
||
| 4 1 1 1 | 1 7 4 4 | 4 31 | 1603 | -0.014798 |
|
||
| 4 1 1 1 | 1 2 4 5 | 4 34 | 1654 | -0.011663 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.008994 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.007926 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.010648 |
|
||
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008837 |
|
||
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.009338 |
|
||
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.022322 |
|
||
| 3 1 2 1 | 3 6 2 4 | 11 30 | 1593 | -0.023872 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.009728 |
|
||
| 3 1 2 1 | 2 1 2 5 | 10 33 | 1643 | -0.011892 |
|
||
| 3 1 2 1 | 3 1 2 5 | 11 33 | 1644 | 0.013041 |
|
||
| 3 1 2 1 | 2 2 2 5 | 10 34 | 1660 | -0.020055 |
|
||
| 2 1 3 1 | 3 4 1 2 | 14 12 | 1290 | 0.022771 |
|
||
| 2 1 3 1 | 1 7 2 2 | 15 15 | 1342 | -0.023872 |
|
||
| 2 1 3 1 | 2 1 1 5 | 13 33 | 1646 | -0.007411 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.010648 |
|
||
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008837 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.008994 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.007926 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.010648 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.022423 |
|
||
| 4 3 1 3 | 1 3 2 2 | 2 52 | 1958 | 0.007411 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.012026 |
|
||
| 3 3 2 3 | 3 2 1 1 | 8 48 | 1896 | 0.011946 |
|
||
| 3 3 2 3 | 1 2 2 1 | 9 48 | 1897 | 0.022771 |
|
||
| 3 3 2 3 | 2 2 2 1 | 10 48 | 1898 | -0.006728 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.009728 |
|
||
| 3 3 2 3 | 2 3 2 2 | 10 52 | 1966 | 0.020055 |
|
||
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.009338 |
|
||
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.022322 |
|
||
| 2 3 3 3 | 3 2 2 1 | 17 48 | 1905 | -0.023872 |
|
||
| 2 3 3 3 | 3 3 1 1 | 14 49 | 1919 | -0.007520 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.009728 |
|
||
| 2 3 3 3 | 2 3 2 1 | 16 49 | 1921 | 0.014798 |
|
||
| 2 3 3 3 | 2 2 2 2 | 16 51 | 1955 | 0.011892 |
|
||
| 2 3 3 3 | 3 2 2 2 | 17 51 | 1956 | -0.013041 |
|
||
| 2 3 3 3 | 2 3 2 2 | 16 52 | 1972 | 0.011664 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
Printed all single excitations greater than 0.197353
|
||
|
||
Printed all double excitations greater than 0.006486
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3963
|
||
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 0.8054740661 21.9180642831
|
||
2 0.8409510316 22.8834416213
|
||
3 0.9122592947 24.8238381661
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -457.921475672528800
|
||
@@ 4 2 -457.885998707049680
|
||
@@ 4 3 -457.814690443940663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4045 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0931 % / 0.5024 %
|
||
|
||
||T1||/||T2|| : 12.9197
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.699821 |
|
||
| 3 2 | 1 2 | 9 | | 0.699821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003533 |
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009241 |
|
||
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003533 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004578 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004523 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004578 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011174 |
|
||
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003308 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004523 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009241 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011174 |
|
||
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003308 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008317 |
|
||
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.006809 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007502 |
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006216 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005022 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014631 |
|
||
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003121 |
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003439 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.005927 |
|
||
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.005868 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.007914 |
|
||
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003510 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004715 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.010815 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.006551 |
|
||
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003698 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003361 |
|
||
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003776 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.004890 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005022 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014631 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003439 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004715 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.010815 |
|
||
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003121 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.006551 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008317 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.005927 |
|
||
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003698 |
|
||
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.006809 |
|
||
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.005868 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003361 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007502 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.007914 |
|
||
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003776 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006216 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.004890 |
|
||
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003510 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.007577 |
|
||
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004575 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004641 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.007454 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.004419 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.014144 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.007577 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.007454 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | -0.009631 |
|
||
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.003240 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.004419 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.013496 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.014144 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | -0.009631 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.006708 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.011695 |
|
||
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004575 |
|
||
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.003240 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008629 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.011695 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004641 |
|
||
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003948 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004355 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.010777 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012458 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003184 |
|
||
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003722 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004069 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003284 |
|
||
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003235 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.006508 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006288 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006170 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009575 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.006283 |
|
||
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004640 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004363 |
|
||
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006614 |
|
||
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003980 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006235 |
|
||
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004313 |
|
||
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003254 |
|
||
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003868 |
|
||
| 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003097 |
|
||
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005128 |
|
||
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004313 |
|
||
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003254 |
|
||
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003868 |
|
||
| 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003097 |
|
||
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003948 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004355 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.010777 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.006283 |
|
||
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004640 |
|
||
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003235 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.006508 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006288 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006170 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009575 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012458 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003184 |
|
||
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003722 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005128 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004069 |
|
||
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003980 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006235 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004363 |
|
||
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006614 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199404
|
||
|
||
|
||
Printed all double excitations greater than 0.003087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1197 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1220 % / 0.7583 %
|
||
|
||
||T1||/||T2|| : 10.6111
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.701012 |
|
||
| 3 2 | 1 2 | 9 | | -0.701012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.027345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.199118
|
||
|
||
|
||
Printed all double excitations greater than 0.018765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4821 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0632 % / 0.4546 %
|
||
|
||
||T1||/||T2|| : 13.8601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 16 | | 0.695774 |
|
||
| 3 2 | 2 2 | 10 | | 0.695774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.016349 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.016349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.199481
|
||
|
||
|
||
Printed all double excitations greater than 0.014393
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 52
|
||
Number of t2 amplitudes : 2653
|
||
Total number of amplitudes in ccsd : 2705
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -458.7269497386012063
|
||
Iter. 1: Coupled cluster CC3 energy : -458.7290240713361982
|
||
Iter. 2: Coupled cluster CC3 energy : -458.7291498767993971
|
||
Iter. 3: Coupled cluster CC3 energy : -458.7291690204638712
|
||
Iter. 4: Coupled cluster CC3 energy : -458.7291687802378988
|
||
Iter. 5: Coupled cluster CC3 energy : -458.7291689041078371
|
||
Iter. 6: Coupled cluster CC3 energy : -458.7291689018611578
|
||
|
||
CC3 energy converged to within 0.10D-07 is -458.729168901861
|
||
Final 2-norm of the CC vector function: 1.53611694D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -458.5595894653
|
||
|
||
Total RSTAR energy: -458.7269497386
|
||
|
||
Total CC3 energy: -458.7291689019
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 2705
|
||
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= 0.841492
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6043493851 16.4451833139
|
||
2 0.8128080707 22.1176327018
|
||
3 0.8392177559 22.8362767913
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -458.124819516800528
|
||
@@ 1 2 -457.916360831124166
|
||
@@ 1 3 -457.889951145973214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4678 %
|
||
|
||
Double Excitation Contribution : 5.5322 %
|
||
|
||
||T1||/||T2|| : 4.1323
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.969032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.091208 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.059069 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.073236 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.059069 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.073236 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.048491 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.048491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.194389
|
||
|
||
Printed all double excitations greater than 0.047041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4456 %
|
||
|
||
Double Excitation Contribution : 4.5544 %
|
||
|
||
||T1||/||T2|| : 4.5778
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.884155 |
|
||
| 2 2 | 1 2 | 44 | | 0.256218 |
|
||
| 3 3 | 1 2 | 50 | | 0.256218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.084012 |
|
||
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.042909 |
|
||
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.042909 |
|
||
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.049141 |
|
||
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.046685 |
|
||
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.046685 |
|
||
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.049141 |
|
||
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.046685 |
|
||
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.046685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.195392
|
||
|
||
Printed all double excitations greater than 0.042682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2244 %
|
||
|
||
Double Excitation Contribution : 2.7756 %
|
||
|
||
||T1||/||T2|| : 5.9185
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 44 | | -0.695307 |
|
||
| 3 3 | 1 2 | 50 | | 0.695307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.035847 |
|
||
| 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.035847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.197205
|
||
|
||
Printed all double excitations greater than 0.033320
|
||
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= 0.839218
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.604350 16.445189
|
||
2 0.812809 22.117659
|
||
3 0.839220 22.836330
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -457.889949205205028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4678 %
|
||
|
||
Double Excitation Contribution : 5.5322 %
|
||
|
||
||T1||/||T2|| : 4.1323
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.969032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.091208 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.059069 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.073236 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.059069 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.073236 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.048491 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.048491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.194389
|
||
|
||
Printed all double excitations greater than 0.047041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4456 %
|
||
|
||
Double Excitation Contribution : 4.5544 %
|
||
|
||
||T1||/||T2|| : 4.5778
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.884155 |
|
||
| 2 2 | 1 2 | 44 | | 0.256218 |
|
||
| 3 3 | 1 2 | 50 | | 0.256218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.084012 |
|
||
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.042909 |
|
||
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.042909 |
|
||
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.049141 |
|
||
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.046685 |
|
||
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.046685 |
|
||
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.049141 |
|
||
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.046685 |
|
||
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.046685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.195392
|
||
|
||
Printed all double excitations greater than 0.042682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2244 %
|
||
|
||
Double Excitation Contribution : 2.7756 %
|
||
|
||
||T1||/||T2|| : 5.9185
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 44 | | -0.695307 |
|
||
| 3 3 | 1 2 | 50 | | 0.695307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.035847 |
|
||
| 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.035847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.197205
|
||
|
||
Printed all double excitations greater than 0.033320
|
||
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= 0.812809
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.604363 16.445556
|
||
2 0.812824 22.118073
|
||
|
||
Converged root to diff. -0.000015 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -457.916344646964035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4734 %
|
||
|
||
Double Excitation Contribution : 5.5266 %
|
||
|
||
||T1||/||T2|| : 4.1345
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.969062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.091157 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.059018 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.073200 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.059018 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.073200 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.048470 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.048470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.194395
|
||
|
||
Printed all double excitations greater than 0.047017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4483 %
|
||
|
||
Double Excitation Contribution : 4.5517 %
|
||
|
||
||T1||/||T2|| : 4.5793
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.884179 |
|
||
| 2 2 | 1 2 | 44 | | 0.256206 |
|
||
| 3 3 | 1 2 | 50 | | 0.256206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.083988 |
|
||
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.042896 |
|
||
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.042896 |
|
||
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.049126 |
|
||
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.046673 |
|
||
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.046673 |
|
||
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.049126 |
|
||
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.046673 |
|
||
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.046673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.195395
|
||
|
||
Printed all double excitations greater than 0.042670
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.604363
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.604448 16.447865
|
||
|
||
Converged root to diff. -0.000085 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -458.124720979891265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5153 %
|
||
|
||
Double Excitation Contribution : 5.4847 %
|
||
|
||
||T1||/||T2|| : 4.1512
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.969276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.090812 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.058646 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.072930 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.058646 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.072930 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.048289 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.048289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.194438
|
||
|
||
Printed all double excitations greater than 0.046839
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5358
|
||
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= 0.777509
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5907309353 16.0746064456
|
||
2 0.7281567978 19.8141543908
|
||
3 0.7763681683 21.1260525170
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -458.138437966545723
|
||
@@ 1 2 -458.001012104033521
|
||
@@ 1 3 -457.952800733525294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5105 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2445 % / 1.2450 %
|
||
|
||
||T1||/||T2|| : 8.1325
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.980091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.040941 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.030464 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.036335 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.030464 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.036335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198505
|
||
|
||
|
||
Printed all double excitations greater than 0.024409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1155 % / 0.5032 %
|
||
|
||
||T1||/||T2|| : 12.6741
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.810164 |
|
||
| 2 2 | 1 2 | 44 | | -0.382825 |
|
||
| 3 3 | 1 2 | 50 | | -0.382825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.018480 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.017286 |
|
||
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.016425 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.017286 |
|
||
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.016425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.199380
|
||
|
||
|
||
Printed all double excitations greater than 0.015731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2994 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1223 % / 0.5783 %
|
||
|
||
||T1||/||T2|| : 11.9053
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.522955 |
|
||
| 2 2 | 1 2 | 44 | | 0.578642 |
|
||
| 3 3 | 1 2 | 50 | | 0.578630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.006386 |
|
||
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.005927 |
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.010374 |
|
||
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | -0.009159 |
|
||
| 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | 0.003498 |
|
||
| 1 1 1 1 | 1 3 5 4 | 33 27 | (-) 555 | -0.003706 |
|
||
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.004258 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.013610 |
|
||
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | 0.003351 |
|
||
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005598 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003538 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006916 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.008145 |
|
||
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | 0.003688 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.004957 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.006469 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005359 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.004415 |
|
||
| 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.005581 |
|
||
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.012248 |
|
||
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006621 |
|
||
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.013422 |
|
||
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | 0.003547 |
|
||
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | -0.008239 |
|
||
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | 0.006578 |
|
||
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | -0.005361 |
|
||
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | 0.003513 |
|
||
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | 0.006264 |
|
||
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.003700 |
|
||
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.004246 |
|
||
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005598 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003538 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006916 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.008145 |
|
||
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | -0.003688 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.004957 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.006469 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005359 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.004415 |
|
||
| 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.005581 |
|
||
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.012248 |
|
||
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006621 |
|
||
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.013422 |
|
||
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | 0.003547 |
|
||
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | -0.008239 |
|
||
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | 0.006578 |
|
||
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | 0.005361 |
|
||
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | -0.003513 |
|
||
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | 0.006264 |
|
||
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.003700 |
|
||
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.004246 |
|
||
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.011786 |
|
||
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.003796 |
|
||
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.003796 |
|
||
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.005406 |
|
||
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.006833 |
|
||
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.004523 |
|
||
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.010831 |
|
||
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.007465 |
|
||
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | 0.005625 |
|
||
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.011572 |
|
||
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | -0.005001 |
|
||
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005970 |
|
||
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.008528 |
|
||
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | -0.007500 |
|
||
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | 0.011768 |
|
||
| 1 2 2 1 | 5 1 2 5 | 28 13 | (-) 1769 | 0.003437 |
|
||
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.003540 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.008111 |
|
||
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.014274 |
|
||
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | 0.005675 |
|
||
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | -0.004811 |
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | 0.003688 |
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.011572 |
|
||
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | -0.005361 |
|
||
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | -0.011768 |
|
||
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | 0.003513 |
|
||
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | 0.004811 |
|
||
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.006548 |
|
||
| 1 1 2 2 | 3 1 2 2 | 26 24 | (-) 1727 | 0.004081 |
|
||
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | -0.006699 |
|
||
| 1 1 2 2 | 3 2 2 2 | 26 25 | (-) 1728 | -0.003573 |
|
||
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | 0.011058 |
|
||
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.004109 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.006699 |
|
||
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | -0.011058 |
|
||
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.009954 |
|
||
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.004109 |
|
||
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.006833 |
|
||
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.004523 |
|
||
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.010831 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | 0.003688 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.011572 |
|
||
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | -0.005361 |
|
||
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | -0.011768 |
|
||
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | 0.003513 |
|
||
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | 0.004811 |
|
||
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.007465 |
|
||
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | 0.005625 |
|
||
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.011572 |
|
||
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.005001 |
|
||
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005970 |
|
||
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.008528 |
|
||
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | -0.007500 |
|
||
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | -0.011768 |
|
||
| 1 3 3 1 | 5 1 2 5 | 30 13 | (-) 2387 | 0.003437 |
|
||
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.003540 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.008111 |
|
||
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.014274 |
|
||
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | 0.005674 |
|
||
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | 0.004811 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.006699 |
|
||
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | 0.011058 |
|
||
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.004109 |
|
||
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.006548 |
|
||
| 1 1 3 3 | 3 1 2 2 | 28 26 | (-) 2343 | 0.004081 |
|
||
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | 0.006699 |
|
||
| 1 1 3 3 | 3 2 2 2 | 28 27 | (-) 2344 | -0.003573 |
|
||
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | -0.011058 |
|
||
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.004109 |
|
||
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.004258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.199298
|
||
|
||
|
||
Printed all double excitations greater than 0.003348
|
||
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= 0.776368
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.590730 16.074584
|
||
2 0.728157 19.814164
|
||
3 0.776368 21.126061
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -457.952800423998326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5105 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2445 % / 1.2450 %
|
||
|
||
||T1||/||T2|| : 8.1325
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.980091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.040941 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.030464 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.036335 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.030464 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.036335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198505
|
||
|
||
|
||
Printed all double excitations greater than 0.024409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1155 % / 0.5032 %
|
||
|
||
||T1||/||T2|| : 12.6741
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.810166 |
|
||
| 2 2 | 1 2 | 44 | | -0.382822 |
|
||
| 3 3 | 1 2 | 50 | | -0.382822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.018480 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.017286 |
|
||
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.016425 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.017286 |
|
||
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.016425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.199380
|
||
|
||
|
||
Printed all double excitations greater than 0.015731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2994 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1223 % / 0.5783 %
|
||
|
||
||T1||/||T2|| : 11.9053
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.522952 |
|
||
| 2 2 | 1 2 | 44 | | 0.578643 |
|
||
| 3 3 | 1 2 | 50 | | 0.578631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.006386 |
|
||
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.005927 |
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.010374 |
|
||
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | -0.009159 |
|
||
| 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | 0.003498 |
|
||
| 1 1 1 1 | 1 3 5 4 | 33 27 | (-) 555 | -0.003706 |
|
||
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.004258 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.013610 |
|
||
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | 0.003350 |
|
||
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005598 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003538 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006916 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.008145 |
|
||
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | 0.003688 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.004957 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.006469 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005359 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.004415 |
|
||
| 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.005581 |
|
||
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.012248 |
|
||
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006621 |
|
||
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.013422 |
|
||
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | 0.003547 |
|
||
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | -0.008239 |
|
||
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | 0.006578 |
|
||
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | -0.005361 |
|
||
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | 0.003513 |
|
||
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | 0.006264 |
|
||
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.003700 |
|
||
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.004246 |
|
||
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005598 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003538 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006916 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.008145 |
|
||
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | -0.003688 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.004957 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.006469 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005359 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.004415 |
|
||
| 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.005581 |
|
||
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.012248 |
|
||
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006621 |
|
||
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.013422 |
|
||
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | 0.003547 |
|
||
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | -0.008239 |
|
||
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | 0.006578 |
|
||
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | 0.005361 |
|
||
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | -0.003513 |
|
||
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | 0.006264 |
|
||
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.003700 |
|
||
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.004246 |
|
||
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.011786 |
|
||
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.003796 |
|
||
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.003796 |
|
||
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.005406 |
|
||
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.006833 |
|
||
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.004523 |
|
||
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.010831 |
|
||
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.007465 |
|
||
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | 0.005625 |
|
||
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.011572 |
|
||
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | -0.005001 |
|
||
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005970 |
|
||
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.008528 |
|
||
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | -0.007500 |
|
||
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | 0.011768 |
|
||
| 1 2 2 1 | 5 1 2 5 | 28 13 | (-) 1769 | 0.003437 |
|
||
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.003540 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.008111 |
|
||
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.014274 |
|
||
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | 0.005675 |
|
||
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | -0.004811 |
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | 0.003688 |
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.011572 |
|
||
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | -0.005361 |
|
||
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | -0.011768 |
|
||
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | 0.003513 |
|
||
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | 0.004811 |
|
||
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.006548 |
|
||
| 1 1 2 2 | 3 1 2 2 | 26 24 | (-) 1727 | 0.004081 |
|
||
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | -0.006699 |
|
||
| 1 1 2 2 | 3 2 2 2 | 26 25 | (-) 1728 | -0.003573 |
|
||
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | 0.011058 |
|
||
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.004109 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.006699 |
|
||
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | -0.011058 |
|
||
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.009954 |
|
||
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.004109 |
|
||
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.006833 |
|
||
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.004523 |
|
||
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.010831 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | 0.003688 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.011572 |
|
||
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | -0.005361 |
|
||
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | -0.011768 |
|
||
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | 0.003513 |
|
||
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | 0.004811 |
|
||
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.007465 |
|
||
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | 0.005625 |
|
||
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.011572 |
|
||
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.005001 |
|
||
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005970 |
|
||
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.008528 |
|
||
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | -0.007500 |
|
||
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | -0.011768 |
|
||
| 1 3 3 1 | 5 1 2 5 | 30 13 | (-) 2387 | 0.003437 |
|
||
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.003540 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.008111 |
|
||
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.014274 |
|
||
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | 0.005674 |
|
||
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | 0.004811 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.006699 |
|
||
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | 0.011058 |
|
||
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.004109 |
|
||
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.006548 |
|
||
| 1 1 3 3 | 3 1 2 2 | 28 26 | (-) 2343 | 0.004081 |
|
||
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | 0.006699 |
|
||
| 1 1 3 3 | 3 2 2 2 | 28 27 | (-) 2344 | -0.003573 |
|
||
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | -0.011058 |
|
||
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.004109 |
|
||
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.004258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.199298
|
||
|
||
|
||
Printed all double excitations greater than 0.003348
|
||
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= 0.728157
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.590746 16.075003
|
||
2 0.728172 19.814559
|
||
|
||
Converged root to diff. -0.000015 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -458.000997252098159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5130 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2440 % / 1.2430 %
|
||
|
||
||T1||/||T2|| : 8.1394
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.980107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.040906 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.030423 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.036308 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.030423 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.036308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198507
|
||
|
||
|
||
Printed all double excitations greater than 0.024388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1155 % / 0.5032 %
|
||
|
||
||T1||/||T2|| : 12.6742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.810166 |
|
||
| 2 2 | 1 2 | 44 | | -0.382824 |
|
||
| 3 3 | 1 2 | 50 | | -0.382824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.018480 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.017286 |
|
||
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.016424 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.017286 |
|
||
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.016424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.199380
|
||
|
||
|
||
Printed all double excitations greater than 0.015731
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.590746
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.590791 16.076244
|
||
|
||
Converged root to diff. -0.000046 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -458.138377800006253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5205 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2428 % / 1.2367 %
|
||
|
||
||T1||/||T2|| : 8.1603
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.980148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.040799 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.030299 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.036221 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.030299 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.036221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198515
|
||
|
||
|
||
Printed all double excitations greater than 0.024327
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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= 0.883190
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4279775606 11.6458618356
|
||
2 0.6437821581 17.5182036503
|
||
3 0.8818954494 23.9975959066
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -458.301191341229242
|
||
@@ 2 2 -458.085386743806566
|
||
@@ 2 3 -457.847273452464435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8646 %
|
||
|
||
Double Excitation Contribution : 3.1354 %
|
||
|
||
||T1||/||T2|| : 5.5583
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.981450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.083918 |
|
||
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.035942 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.059052 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.196840
|
||
|
||
Printed all double excitations greater than 0.035414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3662 %
|
||
|
||
Double Excitation Contribution : 2.6338 %
|
||
|
||
||T1||/||T2|| : 6.0802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.973102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.043723 |
|
||
| 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | -0.033520 |
|
||
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.050316 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.052495 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.032943 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.032943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.197349
|
||
|
||
Printed all double excitations greater than 0.032458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9812 %
|
||
|
||
Double Excitation Contribution : 4.0188 %
|
||
|
||
||T1||/||T2|| : 4.8870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.961167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.042503 |
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.049098 |
|
||
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.069258 |
|
||
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.043101 |
|
||
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.043697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.195940
|
||
|
||
Printed all double excitations greater than 0.040094
|
||
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= 0.881895
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.427978 11.645873
|
||
2 0.643783 17.518231
|
||
3 0.881896 23.997611
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -457.847272887008046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8646 %
|
||
|
||
Double Excitation Contribution : 3.1354 %
|
||
|
||
||T1||/||T2|| : 5.5583
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.981450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.083918 |
|
||
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.035942 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.059052 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.196840
|
||
|
||
Printed all double excitations greater than 0.035414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3662 %
|
||
|
||
Double Excitation Contribution : 2.6338 %
|
||
|
||
||T1||/||T2|| : 6.0802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.973103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.043723 |
|
||
| 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | -0.033520 |
|
||
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.050316 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.052495 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.032943 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.032943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.197349
|
||
|
||
Printed all double excitations greater than 0.032458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9812 %
|
||
|
||
Double Excitation Contribution : 4.0188 %
|
||
|
||
||T1||/||T2|| : 4.8870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.961167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.042503 |
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.049098 |
|
||
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.069258 |
|
||
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.043101 |
|
||
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.043697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.195940
|
||
|
||
Printed all double excitations greater than 0.040094
|
||
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= 0.643783
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.428089 11.648888
|
||
2 0.643965 17.523172
|
||
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= 0.643965
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.428089 11.648887
|
||
2 0.643965 17.523168
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -458.085204295481617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8875 %
|
||
|
||
Double Excitation Contribution : 3.1125 %
|
||
|
||
||T1||/||T2|| : 5.5793
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.981571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.083520 |
|
||
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.035836 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.058668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.196863
|
||
|
||
Printed all double excitations greater than 0.035285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3774 %
|
||
|
||
Double Excitation Contribution : 2.6226 %
|
||
|
||
||T1||/||T2|| : 6.0935
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.973166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.043653 |
|
||
| 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | -0.033462 |
|
||
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.050191 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.052285 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.032910 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.032910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.197360
|
||
|
||
Printed all double excitations greater than 0.032389
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.428089
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.428179 11.651356
|
||
|
||
Converged root to diff. -0.000091 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -458.300989421352028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9051 %
|
||
|
||
Double Excitation Contribution : 3.0949 %
|
||
|
||
||T1||/||T2|| : 5.5957
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.981662 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.083210 |
|
||
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.035760 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.058374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.196881
|
||
|
||
Printed all double excitations greater than 0.035185
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
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= 0.850130
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4134539715 11.2506548705
|
||
2 0.5939125258 16.1611819258
|
||
3 0.8492140622 23.1082901228
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -458.315714930402464
|
||
@@ 2 2 -458.135256376093878
|
||
@@ 2 3 -457.879954839668017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1369 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1818 % / 0.6813 %
|
||
|
||
||T1||/||T2|| : 10.7174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.990144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032750 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020412 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.030411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.199135
|
||
|
||
|
||
Printed all double excitations greater than 0.018581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4550 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0763 % / 0.4687 %
|
||
|
||
||T1||/||T2|| : 13.5093
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.969098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.022308 |
|
||
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.015858 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.016929 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.016929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.199454
|
||
|
||
|
||
Printed all double excitations greater than 0.014764
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0182 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1405 % / 0.8413 %
|
||
|
||
||T1||/||T2|| : 10.0428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.953443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.021633 |
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.028077 |
|
||
| 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.027371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9545
|
||
|
||
|
||
Printed all single excitations greater than 0.199016
|
||
|
||
|
||
Printed all double excitations greater than 0.019817
|
||
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= 0.849214
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413454 11.250652
|
||
2 0.593913 16.161195
|
||
3 0.849214 23.108291
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -457.879954824877359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1369 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1818 % / 0.6813 %
|
||
|
||
||T1||/||T2|| : 10.7174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.990144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032750 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020412 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.030411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.199135
|
||
|
||
|
||
Printed all double excitations greater than 0.018581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4550 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0763 % / 0.4687 %
|
||
|
||
||T1||/||T2|| : 13.5093
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.969098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.022308 |
|
||
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.015858 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.016929 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.016929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.199454
|
||
|
||
|
||
Printed all double excitations greater than 0.014764
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0182 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1405 % / 0.8413 %
|
||
|
||
||T1||/||T2|| : 10.0428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.953443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.021633 |
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.028077 |
|
||
| 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.027371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9545
|
||
|
||
|
||
Printed all single excitations greater than 0.199016
|
||
|
||
|
||
Printed all double excitations greater than 0.019817
|
||
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= 0.593913
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413560 11.253546
|
||
2 0.594082 16.165807
|
||
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= 0.594082
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413560 11.253546
|
||
2 0.594082 16.165805
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -458.135086480035966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1436 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1803 % / 0.6761 %
|
||
|
||
||T1||/||T2|| : 10.7594
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.990184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032587 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020251 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.030214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.199142
|
||
|
||
|
||
Printed all double excitations greater than 0.018509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4571 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0760 % / 0.4669 %
|
||
|
||
||T1||/||T2|| : 13.5352
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.969127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.022248 |
|
||
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.015831 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.016910 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.016910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.199456
|
||
|
||
|
||
Printed all double excitations greater than 0.014736
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.413560
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413630 11.255443
|
||
|
||
Converged root to diff. -0.000070 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -458.315538951525014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1475 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1794 % / 0.6731 %
|
||
|
||
||T1||/||T2|| : 10.7846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.990208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032495 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020163 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.030105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.199146
|
||
|
||
|
||
Printed all double excitations greater than 0.018466
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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= 0.883190
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4279775606 11.6458618356
|
||
2 0.6437821581 17.5182036503
|
||
3 0.8818954494 23.9975959066
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -458.301191341229298
|
||
@@ 3 2 -458.085386743806566
|
||
@@ 3 3 -457.847273452464492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8646 %
|
||
|
||
Double Excitation Contribution : 3.1354 %
|
||
|
||
||T1||/||T2|| : 5.5583
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.981450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.059052 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.083918 |
|
||
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.035942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.196840
|
||
|
||
Printed all double excitations greater than 0.035414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3662 %
|
||
|
||
Double Excitation Contribution : 2.6338 %
|
||
|
||
||T1||/||T2|| : 6.0802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.973102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | -0.033520 |
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.032943 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.043723 |
|
||
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.050316 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.052495 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.032943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.197349
|
||
|
||
Printed all double excitations greater than 0.032458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9812 %
|
||
|
||
Double Excitation Contribution : 4.0188 %
|
||
|
||
||T1||/||T2|| : 4.8870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.961167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.043101 |
|
||
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.043697 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.042503 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.049098 |
|
||
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | -0.069258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.195940
|
||
|
||
Printed all double excitations greater than 0.040094
|
||
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= 0.881895
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.427978 11.645873
|
||
2 0.643783 17.518231
|
||
3 0.881896 23.997611
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -457.847272887008046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8646 %
|
||
|
||
Double Excitation Contribution : 3.1354 %
|
||
|
||
||T1||/||T2|| : 5.5583
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.981450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.059052 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.083918 |
|
||
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.035942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.196840
|
||
|
||
Printed all double excitations greater than 0.035414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3662 %
|
||
|
||
Double Excitation Contribution : 2.6338 %
|
||
|
||
||T1||/||T2|| : 6.0802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.973103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | -0.033520 |
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.032943 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.043723 |
|
||
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.050316 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.052495 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.032943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.197349
|
||
|
||
Printed all double excitations greater than 0.032458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9812 %
|
||
|
||
Double Excitation Contribution : 4.0188 %
|
||
|
||
||T1||/||T2|| : 4.8870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.961167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.043101 |
|
||
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.043697 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.042503 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.049098 |
|
||
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | -0.069258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.195940
|
||
|
||
Printed all double excitations greater than 0.040094
|
||
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= 0.643783
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.428089 11.648888
|
||
2 0.643965 17.523172
|
||
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= 0.643965
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.428089 11.648887
|
||
2 0.643965 17.523168
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -458.085204295481617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8875 %
|
||
|
||
Double Excitation Contribution : 3.1125 %
|
||
|
||
||T1||/||T2|| : 5.5793
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.981571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.058668 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.083520 |
|
||
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.035836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.196863
|
||
|
||
Printed all double excitations greater than 0.035285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3774 %
|
||
|
||
Double Excitation Contribution : 2.6226 %
|
||
|
||
||T1||/||T2|| : 6.0935
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.973166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | -0.033462 |
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.032910 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.043653 |
|
||
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.050191 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.052285 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.032910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.197360
|
||
|
||
Printed all double excitations greater than 0.032389
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.428089
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.428179 11.651356
|
||
|
||
Converged root to diff. -0.000091 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -458.300989421352085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9051 %
|
||
|
||
Double Excitation Contribution : 3.0949 %
|
||
|
||
||T1||/||T2|| : 5.5957
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.981662 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.058374 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.083210 |
|
||
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.035760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.196881
|
||
|
||
Printed all double excitations greater than 0.035185
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
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= 0.850130
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4134539715 11.2506548705
|
||
2 0.5939125258 16.1611819258
|
||
3 0.8492140622 23.1082901228
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -458.315714930402464
|
||
@@ 3 2 -458.135256376093878
|
||
@@ 3 3 -457.879954839668017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1369 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1818 % / 0.6813 %
|
||
|
||
||T1||/||T2|| : 10.7174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.990144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.030411 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032750 |
|
||
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.199135
|
||
|
||
|
||
Printed all double excitations greater than 0.018581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4550 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0763 % / 0.4687 %
|
||
|
||
||T1||/||T2|| : 13.5093
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.969098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.015858 |
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.016929 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.022308 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.016929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.199454
|
||
|
||
|
||
Printed all double excitations greater than 0.014764
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0182 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1405 % / 0.8413 %
|
||
|
||
||T1||/||T2|| : 10.0428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.953443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.021633 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.028077 |
|
||
| 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | 0.027371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9545
|
||
|
||
|
||
Printed all single excitations greater than 0.199016
|
||
|
||
|
||
Printed all double excitations greater than 0.019817
|
||
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= 0.849214
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413454 11.250652
|
||
2 0.593913 16.161195
|
||
3 0.849214 23.108291
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -457.879954824877359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1369 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1818 % / 0.6813 %
|
||
|
||
||T1||/||T2|| : 10.7174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.990144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.030411 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032750 |
|
||
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.199135
|
||
|
||
|
||
Printed all double excitations greater than 0.018581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4550 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0763 % / 0.4687 %
|
||
|
||
||T1||/||T2|| : 13.5093
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.969098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.015858 |
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.016929 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.022308 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.016929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.199454
|
||
|
||
|
||
Printed all double excitations greater than 0.014764
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0182 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1405 % / 0.8413 %
|
||
|
||
||T1||/||T2|| : 10.0428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.953443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.021633 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.028077 |
|
||
| 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | 0.027371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9545
|
||
|
||
|
||
Printed all single excitations greater than 0.199016
|
||
|
||
|
||
Printed all double excitations greater than 0.019817
|
||
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= 0.593913
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413560 11.253546
|
||
2 0.594082 16.165807
|
||
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= 0.594082
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413560 11.253546
|
||
2 0.594082 16.165805
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -458.135086480035966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1436 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1803 % / 0.6761 %
|
||
|
||
||T1||/||T2|| : 10.7594
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.990184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.030214 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032587 |
|
||
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.199142
|
||
|
||
|
||
Printed all double excitations greater than 0.018509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4571 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0760 % / 0.4669 %
|
||
|
||
||T1||/||T2|| : 13.5352
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.969127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.015831 |
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.016910 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.022248 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.016910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.199456
|
||
|
||
|
||
Printed all double excitations greater than 0.014736
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.413560
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413630 11.255443
|
||
|
||
Converged root to diff. -0.000070 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -458.315538951525014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1475 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1794 % / 0.6731 %
|
||
|
||
||T1||/||T2|| : 10.7846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.990208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.030105 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032495 |
|
||
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.199146
|
||
|
||
|
||
Printed all double excitations greater than 0.018466
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1990
|
||
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= 0.953271
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8383324138 22.8121854063
|
||
2 0.8391016019 22.8331160799
|
||
3 0.9514431407 25.8900848567
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -457.890836488108789
|
||
@@ 4 2 -457.890067299983400
|
||
@@ 4 3 -457.777725761118859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1747 %
|
||
|
||
Double Excitation Contribution : 2.8253 %
|
||
|
||
||T1||/||T2|| : 5.8647
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.693560 |
|
||
| 3 2 | 1 2 | 9 | | 0.693560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007842 |
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.019743 |
|
||
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007842 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.009872 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.009872 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.024649 |
|
||
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.006781 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.019743 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.024649 |
|
||
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.006781 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014911 |
|
||
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.008998 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030434 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030434 |
|
||
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007190 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.013377 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.022024 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.022024 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014485 |
|
||
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.009173 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010655 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030434 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.022024 |
|
||
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007190 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014485 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.014911 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.013377 |
|
||
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.009173 |
|
||
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.008998 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030434 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.022024 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010655 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.029627 |
|
||
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | -0.020187 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.024157 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018251 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.009007 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.029627 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.029627 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018251 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | -0.020187 |
|
||
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.020187 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.009007 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.029627 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | -0.020187 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.024157 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.024157 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.024157 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.021858 |
|
||
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019857 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.021858 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.024349 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011195 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007140 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.013201 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.013764 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.010939 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019857 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.024349 |
|
||
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007930 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007401 |
|
||
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008271 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.013201 |
|
||
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.021858 |
|
||
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019857 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021858 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.024349 |
|
||
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007930 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.013764 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.010939 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019857 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.024349 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011195 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007140 |
|
||
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008271 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.013201 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007401 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.013201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
Printed all single excitations greater than 0.197154
|
||
|
||
Printed all double excitations greater than 0.006723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7021 %
|
||
|
||
Double Excitation Contribution : 3.2979 %
|
||
|
||
||T1||/||T2|| : 5.4150
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.693436 |
|
||
| 3 2 | 1 2 | 9 | | 0.693436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.063019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.196674
|
||
|
||
Printed all double excitations greater than 0.036320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2512 %
|
||
|
||
Double Excitation Contribution : 2.7488 %
|
||
|
||
||T1||/||T2|| : 5.9480
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 16 | | 0.694235 |
|
||
| 3 2 | 2 2 | 10 | | -0.694235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.012942 |
|
||
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.012942 |
|
||
| 3 2 1 1 | 2 2 5 4 | 14 11 | 344 | -0.008920 |
|
||
| 3 2 1 1 | 2 2 4 5 | 11 14 | 440 | 0.008920 |
|
||
| 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.015476 |
|
||
| 1 2 3 1 | 1 2 2 4 | 26 11 | 356 | -0.015523 |
|
||
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.032445 |
|
||
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.009314 |
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.032445 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | -0.007117 |
|
||
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.011757 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.026590 |
|
||
| 1 2 3 1 | 2 2 2 5 | 27 14 | 456 | -0.031086 |
|
||
| 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | 0.031086 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.032445 |
|
||
| 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | -0.031086 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | 0.007117 |
|
||
| 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.015476 |
|
||
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.011757 |
|
||
| 3 1 1 2 | 2 5 4 2 | 11 28 | 902 | 0.015523 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.026590 |
|
||
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.032445 |
|
||
| 3 1 1 2 | 2 6 5 2 | 14 29 | 938 | -0.031086 |
|
||
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.009314 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.014064 |
|
||
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.016548 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.007732 |
|
||
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | 0.013557 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.014064 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.014064 |
|
||
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.016548 |
|
||
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.016548 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.014064 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.016548 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.007732 |
|
||
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | 0.013557 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.007732 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.007732 |
|
||
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | 0.013557 |
|
||
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | -0.013557 |
|
||
| 4 1 1 1 | 1 5 3 2 | 3 13 | 1296 | -0.023408 |
|
||
| 4 1 1 1 | 1 8 4 2 | 4 16 | 1348 | 0.024669 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.011171 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.022844 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.012456 |
|
||
| 4 1 1 1 | 1 6 2 4 | 2 30 | 1584 | -0.012089 |
|
||
| 4 1 1 1 | 1 6 3 4 | 3 30 | 1585 | 0.023408 |
|
||
| 4 1 1 1 | 1 6 4 4 | 4 30 | 1586 | 0.006970 |
|
||
| 4 1 1 1 | 1 7 2 4 | 2 31 | 1601 | 0.007493 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.009800 |
|
||
| 4 1 1 1 | 1 7 4 4 | 4 31 | 1603 | -0.014925 |
|
||
| 4 1 1 1 | 1 2 4 5 | 4 34 | 1654 | -0.011733 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.009783 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.008173 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.011171 |
|
||
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008989 |
|
||
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.009439 |
|
||
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.022715 |
|
||
| 3 1 2 1 | 3 6 2 4 | 11 30 | 1593 | -0.024669 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.009800 |
|
||
| 3 1 2 1 | 2 1 2 5 | 10 33 | 1643 | -0.012112 |
|
||
| 3 1 2 1 | 3 1 2 5 | 11 33 | 1644 | 0.013161 |
|
||
| 3 1 2 1 | 2 2 2 5 | 10 34 | 1660 | -0.020236 |
|
||
| 2 1 3 1 | 3 4 1 2 | 14 12 | 1290 | 0.023408 |
|
||
| 2 1 3 1 | 1 7 2 2 | 15 15 | 1342 | -0.024669 |
|
||
| 2 1 3 1 | 2 1 1 5 | 13 33 | 1646 | -0.007560 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.011171 |
|
||
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008989 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.009783 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.008173 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.011171 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.022844 |
|
||
| 4 3 1 3 | 1 3 2 2 | 2 52 | 1958 | 0.007560 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.012456 |
|
||
| 3 3 2 3 | 3 2 1 1 | 8 48 | 1896 | 0.012089 |
|
||
| 3 3 2 3 | 1 2 2 1 | 9 48 | 1897 | 0.023408 |
|
||
| 3 3 2 3 | 2 2 2 1 | 10 48 | 1898 | -0.006970 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.009800 |
|
||
| 3 3 2 3 | 2 3 2 2 | 10 52 | 1966 | 0.020236 |
|
||
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.009439 |
|
||
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.022715 |
|
||
| 2 3 3 3 | 3 2 2 1 | 17 48 | 1905 | -0.024669 |
|
||
| 2 3 3 3 | 3 3 1 1 | 14 49 | 1919 | -0.007493 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.009800 |
|
||
| 2 3 3 3 | 2 3 2 1 | 16 49 | 1921 | 0.014925 |
|
||
| 2 3 3 3 | 2 2 2 2 | 16 51 | 1955 | 0.012112 |
|
||
| 2 3 3 3 | 3 2 2 2 | 17 51 | 1956 | -0.013161 |
|
||
| 2 3 3 3 | 2 3 2 2 | 16 52 | 1972 | 0.011733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
Printed all single excitations greater than 0.197232
|
||
|
||
Printed all double excitations greater than 0.006632
|
||
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= 0.951443
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.838334 22.812222
|
||
2 0.839103 22.833168
|
||
3 0.951445 25.890122
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -457.777724394349946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1747 %
|
||
|
||
Double Excitation Contribution : 2.8253 %
|
||
|
||
||T1||/||T2|| : 5.8647
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.693560 |
|
||
| 3 2 | 1 2 | 9 | | 0.693560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007842 |
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.019743 |
|
||
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007842 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.009872 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.009872 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.024649 |
|
||
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.006781 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.019743 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.024649 |
|
||
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.006781 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014911 |
|
||
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.008998 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030434 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030434 |
|
||
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007190 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.013377 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.022024 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.022024 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014485 |
|
||
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.009173 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010655 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030434 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.022024 |
|
||
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007190 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014485 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.014911 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.013377 |
|
||
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.009173 |
|
||
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.008998 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030434 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.022024 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010655 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.029627 |
|
||
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | -0.020187 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.024157 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018251 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.009007 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.029627 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.029627 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018251 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | -0.020187 |
|
||
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.020187 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.009007 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.029627 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | -0.020187 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.024157 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.024157 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.024157 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.021858 |
|
||
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019857 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.021858 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.024349 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011195 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007140 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.013201 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.013764 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.010939 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019857 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.024349 |
|
||
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007930 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007401 |
|
||
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008271 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.013201 |
|
||
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.021858 |
|
||
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019857 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021858 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.024349 |
|
||
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007930 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.013764 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.010939 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019857 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.024349 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011195 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007140 |
|
||
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008271 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.013201 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007401 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.013201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
Printed all single excitations greater than 0.197154
|
||
|
||
Printed all double excitations greater than 0.006723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7021 %
|
||
|
||
Double Excitation Contribution : 3.2979 %
|
||
|
||
||T1||/||T2|| : 5.4150
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.693436 |
|
||
| 3 2 | 1 2 | 9 | | 0.693436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.063019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.196674
|
||
|
||
Printed all double excitations greater than 0.036320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2512 %
|
||
|
||
Double Excitation Contribution : 2.7488 %
|
||
|
||
||T1||/||T2|| : 5.9480
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 16 | | 0.694235 |
|
||
| 3 2 | 2 2 | 10 | | -0.694235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.012942 |
|
||
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.012942 |
|
||
| 3 2 1 1 | 2 2 5 4 | 14 11 | 344 | -0.008920 |
|
||
| 3 2 1 1 | 2 2 4 5 | 11 14 | 440 | 0.008920 |
|
||
| 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.015477 |
|
||
| 1 2 3 1 | 1 2 2 4 | 26 11 | 356 | -0.015523 |
|
||
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.032445 |
|
||
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.009314 |
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.032445 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | -0.007117 |
|
||
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.011757 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.026590 |
|
||
| 1 2 3 1 | 2 2 2 5 | 27 14 | 456 | -0.031086 |
|
||
| 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | 0.031086 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.032445 |
|
||
| 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | -0.031086 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | 0.007117 |
|
||
| 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.015477 |
|
||
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.011757 |
|
||
| 3 1 1 2 | 2 5 4 2 | 11 28 | 902 | 0.015523 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.026590 |
|
||
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.032445 |
|
||
| 3 1 1 2 | 2 6 5 2 | 14 29 | 938 | -0.031086 |
|
||
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.009314 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.014064 |
|
||
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.016548 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.007732 |
|
||
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | 0.013557 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.014064 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.014064 |
|
||
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.016548 |
|
||
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.016548 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.014064 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.016548 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.007732 |
|
||
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | 0.013557 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.007732 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.007732 |
|
||
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | 0.013557 |
|
||
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | -0.013557 |
|
||
| 4 1 1 1 | 1 5 3 2 | 3 13 | 1296 | -0.023408 |
|
||
| 4 1 1 1 | 1 8 4 2 | 4 16 | 1348 | 0.024669 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.011171 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.022844 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.012456 |
|
||
| 4 1 1 1 | 1 6 2 4 | 2 30 | 1584 | -0.012089 |
|
||
| 4 1 1 1 | 1 6 3 4 | 3 30 | 1585 | 0.023408 |
|
||
| 4 1 1 1 | 1 6 4 4 | 4 30 | 1586 | 0.006970 |
|
||
| 4 1 1 1 | 1 7 2 4 | 2 31 | 1601 | 0.007493 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.009800 |
|
||
| 4 1 1 1 | 1 7 4 4 | 4 31 | 1603 | -0.014925 |
|
||
| 4 1 1 1 | 1 2 4 5 | 4 34 | 1654 | -0.011733 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.009783 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.008173 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.011171 |
|
||
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008989 |
|
||
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.009439 |
|
||
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.022715 |
|
||
| 3 1 2 1 | 3 6 2 4 | 11 30 | 1593 | -0.024669 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.009800 |
|
||
| 3 1 2 1 | 2 1 2 5 | 10 33 | 1643 | -0.012112 |
|
||
| 3 1 2 1 | 3 1 2 5 | 11 33 | 1644 | 0.013161 |
|
||
| 3 1 2 1 | 2 2 2 5 | 10 34 | 1660 | -0.020236 |
|
||
| 2 1 3 1 | 3 4 1 2 | 14 12 | 1290 | 0.023408 |
|
||
| 2 1 3 1 | 1 7 2 2 | 15 15 | 1342 | -0.024669 |
|
||
| 2 1 3 1 | 2 1 1 5 | 13 33 | 1646 | -0.007560 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.011171 |
|
||
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008989 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.009783 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.008173 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.011171 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.022844 |
|
||
| 4 3 1 3 | 1 3 2 2 | 2 52 | 1958 | 0.007560 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.012456 |
|
||
| 3 3 2 3 | 3 2 1 1 | 8 48 | 1896 | 0.012089 |
|
||
| 3 3 2 3 | 1 2 2 1 | 9 48 | 1897 | 0.023408 |
|
||
| 3 3 2 3 | 2 2 2 1 | 10 48 | 1898 | -0.006970 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.009800 |
|
||
| 3 3 2 3 | 2 3 2 2 | 10 52 | 1966 | 0.020236 |
|
||
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.009439 |
|
||
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.022715 |
|
||
| 2 3 3 3 | 3 2 2 1 | 17 48 | 1905 | -0.024669 |
|
||
| 2 3 3 3 | 3 3 1 1 | 14 49 | 1919 | -0.007493 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.009800 |
|
||
| 2 3 3 3 | 2 3 2 1 | 16 49 | 1921 | 0.014925 |
|
||
| 2 3 3 3 | 2 2 2 2 | 16 51 | 1955 | 0.012112 |
|
||
| 2 3 3 3 | 3 2 2 2 | 17 51 | 1956 | -0.013161 |
|
||
| 2 3 3 3 | 2 3 2 2 | 16 52 | 1972 | 0.011733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
Printed all single excitations greater than 0.197232
|
||
|
||
Printed all double excitations greater than 0.006632
|
||
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= 0.839103
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.838420 22.814577
|
||
2 0.839220 22.836350
|
||
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= 0.839220
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.838420 22.814575
|
||
2 0.839220 22.836347
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -457.889948559725269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1806 %
|
||
|
||
Double Excitation Contribution : 2.8194 %
|
||
|
||
||T1||/||T2|| : 5.8709
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.693586 |
|
||
| 3 2 | 1 2 | 9 | | 0.693586 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007838 |
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.019735 |
|
||
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007838 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.009860 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.009860 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.024629 |
|
||
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.006781 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.019735 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.024629 |
|
||
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.006781 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014900 |
|
||
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.008991 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030419 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030419 |
|
||
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007175 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.013358 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.022009 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.022009 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014479 |
|
||
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.009164 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010652 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030419 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.022009 |
|
||
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007175 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014479 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.014900 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.013358 |
|
||
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.009164 |
|
||
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.008991 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030419 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.022009 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010652 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.029603 |
|
||
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | -0.020160 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.024149 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018064 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.008982 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.029603 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.029603 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018064 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | -0.020160 |
|
||
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.020160 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.008982 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.029603 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | -0.020160 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.024149 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.024149 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.024149 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.021840 |
|
||
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019837 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.021840 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.024323 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011188 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007131 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.013193 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.013731 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.010932 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019837 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.024323 |
|
||
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007916 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007375 |
|
||
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008262 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.013193 |
|
||
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.021840 |
|
||
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019837 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021840 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.024323 |
|
||
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007916 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.013731 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.010932 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019837 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.024323 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011188 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007131 |
|
||
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008262 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.013193 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007375 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.013193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
Printed all single excitations greater than 0.197160
|
||
|
||
Printed all double excitations greater than 0.006716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7310 %
|
||
|
||
Double Excitation Contribution : 3.2690 %
|
||
|
||
||T1||/||T2|| : 5.4397
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.693546 |
|
||
| 3 2 | 1 2 | 9 | | 0.693546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.061618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.196704
|
||
|
||
Printed all double excitations greater than 0.036161
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.838420
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.838421 22.814590
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -457.890748127641018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1806 %
|
||
|
||
Double Excitation Contribution : 2.8194 %
|
||
|
||
||T1||/||T2|| : 5.8709
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.693586 |
|
||
| 3 2 | 1 2 | 9 | | 0.693586 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007838 |
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.019735 |
|
||
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007838 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.009860 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.009860 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.024629 |
|
||
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.006781 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.019735 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.024629 |
|
||
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.006781 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014900 |
|
||
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.008991 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030419 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030419 |
|
||
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007175 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.013358 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.022009 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.022009 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014479 |
|
||
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.009164 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010652 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030419 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.022009 |
|
||
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007175 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014479 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.014900 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.013358 |
|
||
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.009164 |
|
||
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.008991 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030419 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.022009 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010652 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.029603 |
|
||
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | -0.020160 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.024149 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018064 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.008982 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.029603 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.029603 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018064 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | -0.020160 |
|
||
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.020160 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.008982 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.029603 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | -0.020160 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.024149 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.024149 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.024149 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.021840 |
|
||
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019837 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.021840 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.024323 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011188 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007131 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.013193 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.013731 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.010932 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019837 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.024323 |
|
||
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007916 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007375 |
|
||
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008262 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.013193 |
|
||
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.021840 |
|
||
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019837 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021840 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.024323 |
|
||
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007916 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.013731 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.010932 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019837 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.024323 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011188 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007131 |
|
||
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008262 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.013193 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007375 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.013193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
Printed all single excitations greater than 0.197160
|
||
|
||
Printed all double excitations greater than 0.006716
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3963
|
||
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= 0.912259
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8034963338 21.8642474505
|
||
2 0.8385668473 22.8185646675
|
||
3 0.9106347482 24.7796320095
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -457.925672568055006
|
||
@@ 4 2 -457.890602054564567
|
||
@@ 4 3 -457.818534153612688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3616 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0961 % / 0.5423 %
|
||
|
||
||T1||/||T2|| : 12.4754
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.699608 |
|
||
| 3 2 | 1 2 | 9 | | 0.699608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003651 |
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009427 |
|
||
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003651 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004763 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004536 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004763 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011493 |
|
||
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003280 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004536 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009427 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011493 |
|
||
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003280 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008610 |
|
||
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.006997 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007629 |
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006374 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.004932 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014877 |
|
||
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003242 |
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003507 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006289 |
|
||
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.006017 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.008132 |
|
||
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003484 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004639 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.010986 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007124 |
|
||
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003825 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003512 |
|
||
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003832 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005102 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.004932 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014877 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003507 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004639 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.010986 |
|
||
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003242 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007124 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008610 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006289 |
|
||
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003825 |
|
||
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.006997 |
|
||
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.006017 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003512 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007629 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.008132 |
|
||
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003832 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006374 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005102 |
|
||
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003484 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.007759 |
|
||
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004591 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004721 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009316 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.005060 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.015078 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.007759 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009316 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | -0.010171 |
|
||
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.003548 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.005060 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.013774 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.015078 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | -0.010171 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.006872 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012014 |
|
||
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004591 |
|
||
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.003548 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008828 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012014 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004721 |
|
||
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003993 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004349 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011046 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012896 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003248 |
|
||
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003707 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004220 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003435 |
|
||
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003605 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.006688 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006453 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006371 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009864 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.006344 |
|
||
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004872 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004416 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003227 |
|
||
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006934 |
|
||
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.004045 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006421 |
|
||
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004355 |
|
||
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003342 |
|
||
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003877 |
|
||
| 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003265 |
|
||
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005239 |
|
||
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004355 |
|
||
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003342 |
|
||
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003877 |
|
||
| 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003265 |
|
||
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003993 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004349 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.011046 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.006344 |
|
||
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004872 |
|
||
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003605 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.006688 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006453 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006371 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009864 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012896 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003248 |
|
||
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003707 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005239 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004220 |
|
||
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.004045 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006421 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004416 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003227 |
|
||
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006934 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.199361
|
||
|
||
|
||
Printed all double excitations greater than 0.003196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8740 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1470 % / 0.9790 %
|
||
|
||
||T1||/||T2|| : 9.3705
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.700109 |
|
||
| 3 2 | 1 2 | 9 | | -0.700109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.046478 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.021613 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.022860 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.021613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.198871
|
||
|
||
|
||
Printed all double excitations greater than 0.021223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4589 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0658 % / 0.4753 %
|
||
|
||
||T1||/||T2|| : 13.5571
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 16 | | 0.695524 |
|
||
| 3 2 | 2 2 | 10 | | 0.695524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.016577 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.016577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.199458
|
||
|
||
|
||
Printed all double excitations greater than 0.014712
|
||
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= 0.910635
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.803497 21.864272
|
||
2 0.838568 22.818592
|
||
3 0.910636 24.779657
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -457.818533242022909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3616 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0961 % / 0.5423 %
|
||
|
||
||T1||/||T2|| : 12.4754
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.699608 |
|
||
| 3 2 | 1 2 | 9 | | 0.699608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003651 |
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009427 |
|
||
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003651 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004763 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004536 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004763 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011493 |
|
||
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003280 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004536 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009427 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011493 |
|
||
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003280 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008610 |
|
||
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.006997 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007629 |
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006374 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.004932 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014877 |
|
||
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003242 |
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003507 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006289 |
|
||
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.006017 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.008132 |
|
||
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003484 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004639 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.010986 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007124 |
|
||
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003825 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003512 |
|
||
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003832 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005102 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.004932 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014877 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003507 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004639 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.010986 |
|
||
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003242 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007124 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008610 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006289 |
|
||
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003825 |
|
||
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.006997 |
|
||
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.006017 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003512 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007629 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.008132 |
|
||
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003832 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006374 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005102 |
|
||
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003484 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.007759 |
|
||
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004591 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004721 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009316 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.005060 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.015078 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.007759 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009316 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | -0.010171 |
|
||
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.003548 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.005060 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.013774 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.015078 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | -0.010171 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.006872 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012014 |
|
||
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004591 |
|
||
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.003548 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008828 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012014 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004721 |
|
||
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003993 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004349 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011046 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012896 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003248 |
|
||
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003707 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004220 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003435 |
|
||
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003605 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.006688 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006453 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006371 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009864 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.006344 |
|
||
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004872 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004416 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003227 |
|
||
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006934 |
|
||
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.004045 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006421 |
|
||
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004355 |
|
||
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003342 |
|
||
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003877 |
|
||
| 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003265 |
|
||
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005239 |
|
||
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004355 |
|
||
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003342 |
|
||
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003877 |
|
||
| 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003265 |
|
||
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003993 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004349 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.011046 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.006344 |
|
||
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004872 |
|
||
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003605 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.006688 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006453 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006371 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009864 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012896 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003248 |
|
||
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003707 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005239 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004220 |
|
||
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.004045 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006421 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004416 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003227 |
|
||
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006934 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.199361
|
||
|
||
|
||
Printed all double excitations greater than 0.003196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8740 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1470 % / 0.9790 %
|
||
|
||
||T1||/||T2|| : 9.3705
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.700109 |
|
||
| 3 2 | 1 2 | 9 | | -0.700109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.046478 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.021613 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.022860 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.021613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.198871
|
||
|
||
|
||
Printed all double excitations greater than 0.021223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4589 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0658 % / 0.4753 %
|
||
|
||
||T1||/||T2|| : 13.5571
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 16 | | 0.695524 |
|
||
| 3 2 | 2 2 | 10 | | 0.695525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.016577 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.016577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.199458
|
||
|
||
|
||
Printed all double excitations greater than 0.014712
|
||
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= 0.838568
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.803554 21.865804
|
||
2 0.838653 22.820907
|
||
|
||
Converged root to diff. -0.000085 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -457.890515989743847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3624 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0960 % / 0.5416 %
|
||
|
||
||T1||/||T2|| : 12.4837
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.699612 |
|
||
| 3 2 | 1 2 | 9 | | 0.699612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003648 |
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009419 |
|
||
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003648 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004759 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004532 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004759 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011486 |
|
||
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003281 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004532 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009419 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011486 |
|
||
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003281 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008602 |
|
||
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.006994 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007622 |
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006371 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.004930 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014869 |
|
||
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003241 |
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003507 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006279 |
|
||
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.006012 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.008127 |
|
||
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003486 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004637 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.010982 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007114 |
|
||
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003823 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003510 |
|
||
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003832 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005098 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.004930 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014869 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003507 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004637 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.010982 |
|
||
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003241 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007114 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008602 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006279 |
|
||
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003823 |
|
||
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.006994 |
|
||
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.006012 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003510 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007622 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.008127 |
|
||
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003832 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006371 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005098 |
|
||
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003486 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.007762 |
|
||
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004591 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004719 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009299 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.005057 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.015054 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.007762 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009299 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | -0.010160 |
|
||
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.003545 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.005057 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.013769 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.015054 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | -0.010160 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.006868 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012009 |
|
||
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004591 |
|
||
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.003545 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008822 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012009 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004719 |
|
||
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003991 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004345 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011042 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012888 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003248 |
|
||
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003709 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004219 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003433 |
|
||
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003597 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.006682 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006450 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006369 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009860 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.006342 |
|
||
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004869 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004419 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003220 |
|
||
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006930 |
|
||
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.004044 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006419 |
|
||
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004353 |
|
||
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003340 |
|
||
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003875 |
|
||
| 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003262 |
|
||
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005236 |
|
||
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004353 |
|
||
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003340 |
|
||
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003875 |
|
||
| 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003262 |
|
||
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003991 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004345 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.011042 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.006342 |
|
||
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004869 |
|
||
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003597 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.006682 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006450 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006369 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009860 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012888 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003248 |
|
||
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003709 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005236 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004219 |
|
||
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.004044 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006419 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004419 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003220 |
|
||
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006930 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.199361
|
||
|
||
|
||
Printed all double excitations greater than 0.003194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8860 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1462 % / 0.9678 %
|
||
|
||
||T1||/||T2|| : 9.4216
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.700156 |
|
||
| 3 2 | 1 2 | 9 | | -0.700156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.045528 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.021463 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.022710 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.021463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.198883
|
||
|
||
|
||
Printed all double excitations greater than 0.021109
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.803554
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.803572 21.866311
|
||
|
||
Converged root to diff. -0.000019 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -457.925596718014958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3624 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0960 % / 0.5416 %
|
||
|
||
||T1||/||T2|| : 12.4837
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.699612 |
|
||
| 3 2 | 1 2 | 9 | | 0.699612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003648 |
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009419 |
|
||
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003648 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004759 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004532 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004759 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011486 |
|
||
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003281 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004532 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009419 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011486 |
|
||
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003281 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008602 |
|
||
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.006994 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007622 |
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006371 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.004930 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014869 |
|
||
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003241 |
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003507 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006279 |
|
||
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.006012 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.008127 |
|
||
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003486 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004637 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.010982 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007114 |
|
||
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003823 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003510 |
|
||
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003832 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005098 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.004930 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014869 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003507 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004637 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.010982 |
|
||
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003241 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007114 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008602 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006279 |
|
||
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003823 |
|
||
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.006994 |
|
||
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.006012 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003510 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007622 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.008127 |
|
||
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003832 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006371 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005098 |
|
||
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003486 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.007762 |
|
||
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004591 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004719 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009299 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.005057 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.015054 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.007762 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009299 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | -0.010160 |
|
||
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.003545 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.005057 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.013769 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.015054 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | -0.010160 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.006868 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012009 |
|
||
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004591 |
|
||
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.003545 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008822 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012009 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004719 |
|
||
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003991 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004345 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011042 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012888 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003248 |
|
||
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003709 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004219 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003433 |
|
||
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003597 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.006682 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006450 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006369 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009860 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.006342 |
|
||
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004869 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004419 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003220 |
|
||
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006930 |
|
||
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.004044 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006419 |
|
||
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004353 |
|
||
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003340 |
|
||
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003875 |
|
||
| 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003262 |
|
||
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005236 |
|
||
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004353 |
|
||
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003340 |
|
||
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003875 |
|
||
| 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003262 |
|
||
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003991 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004345 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.011042 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.006342 |
|
||
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004869 |
|
||
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003597 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.006682 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006450 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006369 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009860 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012888 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003248 |
|
||
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003709 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005236 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004219 |
|
||
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.004044 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006419 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004419 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003220 |
|
||
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006930 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.199361
|
||
|
||
|
||
Printed all double excitations greater than 0.003194
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -458.5595894653
|
||
Total MP2 energy: -458.7127942873
|
||
Total CC2 energy: -458.7131458108
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.6156215 | 16.75191 | 135113.294 | 97.01 |
|
||
| ^1A1 | 2 | 0.8244617 | 22.43474 | 180948.432 | 97.85 |
|
||
| ^1A1 | 3 | 0.8465523 | 23.03586 | 185796.763 | 98.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.6002807 | 16.33447 | 131746.377 | 99.13 |
|
||
| ^3A1 | 2 | 0.7330830 | 19.94820 | 160893.117 | 99.68 |
|
||
| ^3A1 | 3 | 0.7819085 | 21.27681 | 171609.083 | 99.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.4321153 | 11.75846 | 94838.356 | 98.03 |
|
||
| ^1B1 | 2 | 0.6492302 | 17.66645 | 142489.568 | 98.56 |
|
||
| ^1B1 | 3 | 0.8921203 | 24.27583 | 195797.779 | 98.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.4167409 | 11.34010 | 91464.050 | 99.40 |
|
||
| ^3B1 | 2 | 0.5974780 | 16.25820 | 131131.271 | 99.67 |
|
||
| ^3B1 | 3 | 0.8577862 | 23.34155 | 188262.312 | 99.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.4321153 | 11.75846 | 94838.356 | 98.03 |
|
||
| ^1B2 | 2 | 0.6492302 | 17.66645 | 142489.568 | 98.56 |
|
||
| ^1B2 | 3 | 0.8921203 | 24.27583 | 195797.779 | 98.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.4167409 | 11.34010 | 91464.050 | 99.40 |
|
||
| ^3B2 | 2 | 0.5974780 | 16.25820 | 131131.271 | 99.67 |
|
||
| ^3B2 | 3 | 0.8577862 | 23.34155 | 188262.312 | 99.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.8461788 | 23.02570 | 185714.778 | 98.64 |
|
||
| ^1A2 | 2 | 0.8465524 | 23.03586 | 185796.782 | 98.59 |
|
||
| ^1A2 | 3 | 0.9593290 | 26.10467 | 210548.371 | 98.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.8089451 | 22.01252 | 177542.926 | 99.64 |
|
||
| ^3A2 | 2 | 0.8482596 | 23.08232 | 186171.452 | 99.59 |
|
||
| ^3A2 | 3 | 0.9159056 | 24.92306 | 201018.046 | 99.72 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -458.0975243413
|
||
2 ^1A1 -457.8886840840
|
||
3 ^1A1 -457.8665934620
|
||
1 ^3A1 -458.1128651455
|
||
2 ^3A1 -457.9800628251
|
||
3 ^3A1 -457.9312372880
|
||
1 ^1B1 -458.2810304623
|
||
2 ^1B1 -458.0639155609
|
||
3 ^1B1 -457.8210254799
|
||
1 ^3B1 -458.2964049303
|
||
2 ^3B1 -458.1156677734
|
||
3 ^3B1 -457.8553595937
|
||
1 ^1B2 -458.2810304623
|
||
2 ^1B2 -458.0639155609
|
||
3 ^1B2 -457.8210254799
|
||
1 ^3B2 -458.2964049303
|
||
2 ^3B2 -458.1156677734
|
||
3 ^3B2 -457.8553595937
|
||
1 ^1A2 -457.8669670141
|
||
2 ^1A2 -457.8665933761
|
||
3 ^1A2 -457.7538168389
|
||
1 ^3A2 -457.9042007114
|
||
2 ^3A2 -457.8648862523
|
||
3 ^3A2 -457.7972401933
|
||
|
||
|
||
Total SCF energy: -458.5595894653
|
||
Total RSTAR energy: -458.7131458108
|
||
Total CCSD energy: -458.7269497386
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.6051601 | 16.46725 | 132817.297 | 95.09 |
|
||
| ^1A1 | 2 | 0.8138782 | 22.14675 | 178625.614 | 95.79 |
|
||
| ^1A1 | 3 | 0.8414921 | 22.89816 | 184686.165 | 97.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.5912602 | 16.08901 | 129766.609 | 98.68 |
|
||
| ^3A1 | 2 | 0.7291730 | 19.84181 | 160034.970 | 99.41 |
|
||
| ^3A1 | 3 | 0.7775087 | 21.15709 | 170643.428 | 99.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.4288623 | 11.66994 | 94124.402 | 97.15 |
|
||
| ^1B1 | 2 | 0.6456552 | 17.56917 | 141704.938 | 97.52 |
|
||
| ^1B1 | 3 | 0.8831900 | 24.03282 | 193837.791 | 96.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.4142071 | 11.27115 | 90907.944 | 99.22 |
|
||
| ^3B1 | 2 | 0.5953468 | 16.20021 | 130663.523 | 99.48 |
|
||
| ^3B1 | 3 | 0.8501301 | 23.13322 | 186581.985 | 99.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.4288623 | 11.66994 | 94124.402 | 97.15 |
|
||
| ^1B2 | 2 | 0.6456552 | 17.56917 | 141704.938 | 97.52 |
|
||
| ^1B2 | 3 | 0.8831900 | 24.03282 | 193837.791 | 96.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.4142071 | 11.27115 | 90907.944 | 99.22 |
|
||
| ^3B2 | 2 | 0.5953468 | 16.20021 | 130663.523 | 99.48 |
|
||
| ^3B2 | 3 | 0.8501301 | 23.13322 | 186581.985 | 99.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.8403319 | 22.86660 | 184431.543 | 97.34 |
|
||
| ^1A2 | 2 | 0.8414921 | 22.89817 | 184686.168 | 97.20 |
|
||
| ^1A2 | 3 | 0.9532709 | 25.93982 | 209218.786 | 97.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.8054741 | 21.91806 | 176781.122 | 99.40 |
|
||
| ^3A2 | 2 | 0.8409510 | 22.88344 | 184567.416 | 99.12 |
|
||
| ^3A2 | 3 | 0.9122593 | 24.82384 | 200217.771 | 99.48 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -458.1217896004
|
||
2 ^1A1 -457.9130715476
|
||
3 ^1A1 -457.8854576474
|
||
1 ^3A1 -458.1356895591
|
||
2 ^3A1 -457.9977767548
|
||
3 ^3A1 -457.9494410663
|
||
1 ^1B1 -458.2980874020
|
||
2 ^1B1 -458.0812945280
|
||
3 ^1B1 -457.8437597690
|
||
1 ^3B1 -458.3127426650
|
||
2 ^3B1 -458.1316029154
|
||
3 ^3B1 -457.8768196545
|
||
1 ^1B2 -458.2980874020
|
||
2 ^1B2 -458.0812945280
|
||
3 ^1B2 -457.8437597690
|
||
1 ^3B2 -458.3127426650
|
||
2 ^3B2 -458.1316029154
|
||
3 ^3B2 -457.8768196545
|
||
1 ^1A2 -457.8866177893
|
||
2 ^1A2 -457.8854576312
|
||
3 ^1A2 -457.7736788001
|
||
1 ^3A2 -457.9214756725
|
||
2 ^3A2 -457.8859987070
|
||
3 ^3A2 -457.8146904439
|
||
|
||
|
||
Total SCF energy: -458.5595894653
|
||
Total RSTAR energy: -458.7269497386
|
||
Total CC3 energy: -458.7291689019
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.6044479 | 16.44786 | 132660.984 | 94.52 |
|
||
| ^1A1 | 2 | 0.8128243 | 22.11807 | 178394.302 | 95.45 |
|
||
| ^1A1 | 3 | 0.8392197 | 22.83633 | 184187.432 | 97.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.5907911 | 16.07624 | 129663.658 | 98.52 |
|
||
| ^3A1 | 2 | 0.7281716 | 19.81456 | 159815.203 | 99.38 |
|
||
| ^3A1 | 3 | 0.7763685 | 21.12606 | 170393.184 | 99.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.4281795 | 11.65136 | 93974.533 | 96.91 |
|
||
| ^1B1 | 2 | 0.6439646 | 17.52317 | 141333.893 | 97.38 |
|
||
| ^1B1 | 3 | 0.8818960 | 23.99761 | 193553.801 | 95.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.4136300 | 11.25544 | 90781.280 | 99.15 |
|
||
| ^3B1 | 2 | 0.5940824 | 16.16581 | 130386.019 | 99.46 |
|
||
| ^3B1 | 3 | 0.8492141 | 23.10829 | 186380.945 | 99.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.4281795 | 11.65136 | 93974.533 | 96.91 |
|
||
| ^1B2 | 2 | 0.6439646 | 17.52317 | 141333.893 | 97.38 |
|
||
| ^1B2 | 3 | 0.8818960 | 23.99761 | 193553.801 | 95.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.4136300 | 11.25544 | 90781.280 | 99.15 |
|
||
| ^3B2 | 2 | 0.5940824 | 16.16581 | 130386.019 | 99.46 |
|
||
| ^3B2 | 3 | 0.8492141 | 23.10829 | 186380.945 | 99.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.8384208 | 22.81459 | 184012.089 | 97.18 |
|
||
| ^1A2 | 2 | 0.8392203 | 22.83635 | 184187.574 | 96.73 |
|
||
| ^1A2 | 3 | 0.9514445 | 25.89012 | 208817.931 | 97.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.8035722 | 21.86631 | 176363.707 | 99.36 |
|
||
| ^3A2 | 2 | 0.8386529 | 22.82091 | 184063.037 | 98.89 |
|
||
| ^3A2 | 3 | 0.9106357 | 24.77966 | 199861.424 | 99.46 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -458.1247209799
|
||
2 ^1A1 -457.9163446470
|
||
3 ^1A1 -457.8899492052
|
||
1 ^3A1 -458.1383778000
|
||
2 ^3A1 -458.0009972521
|
||
3 ^3A1 -457.9528004240
|
||
1 ^1B1 -458.3009894214
|
||
2 ^1B1 -458.0852042955
|
||
3 ^1B1 -457.8472728870
|
||
1 ^3B1 -458.3155389515
|
||
2 ^3B1 -458.1350864800
|
||
3 ^3B1 -457.8799548249
|
||
1 ^1B2 -458.3009894214
|
||
2 ^1B2 -458.0852042955
|
||
3 ^1B2 -457.8472728870
|
||
1 ^3B2 -458.3155389515
|
||
2 ^3B2 -458.1350864800
|
||
3 ^3B2 -457.8799548249
|
||
1 ^1A2 -457.8907481276
|
||
2 ^1A2 -457.8899485597
|
||
3 ^1A2 -457.7777243943
|
||
1 ^3A2 -457.9255967180
|
||
2 ^3A2 -457.8905159897
|
||
3 ^3A2 -457.8185332420
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 296.255 93.278
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:14:29 2020
|
||
Host name : nazare094.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 4 minutes 56 seconds
|
||
Total wall time used in DALTON: 1 minute 33 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:14:29 2020
|
||
Host name : nazare094.cluster
|