8785 lines
377 KiB
Plaintext
8785 lines
377 KiB
Plaintext
|
||
|
||
************************************************************************
|
||
*************** Dalton - An Electronic Structure Program ***************
|
||
************************************************************************
|
||
|
||
This is output from DALTON release Dalton2017.alpha (2017)
|
||
( Web site: http://daltonprogram.org )
|
||
|
||
----------------------------------------------------------------------------
|
||
|
||
NOTE:
|
||
|
||
Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
||
The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
||
See the home page "http://daltonprogram.org" for further information.
|
||
|
||
If results obtained with this code are published,
|
||
the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
|
||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
|
||
P. Dahle, E. K. Dalskov, U. Ekstroem,
|
||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
|
||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
|
||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
|
||
P. Joergensen, J. Kauczor, S. Kirpekar,
|
||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
|
||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
|
||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
|
||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
|
||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
|
||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
|
||
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
|
||
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
|
||
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
|
||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
|
||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
|
||
and H. Agren,
|
||
"The Dalton quantum chemistry program system",
|
||
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
|
||
|
||
and
|
||
|
||
Dalton, a Molecular Electronic Structure Program,
|
||
Release Dalton2017.alpha (2017), see http://daltonprogram.org
|
||
----------------------------------------------------------------------------
|
||
|
||
Authors in alphabetical order (major contribution(s) in parenthesis):
|
||
|
||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
|
||
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
|
||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
|
||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
|
||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
|
||
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
|
||
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
|
||
Ove Christiansen, Aarhus University, Denmark (CC module)
|
||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
|
||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
|
||
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
|
||
Paal Dahle, University of Oslo, Norway (Parallelization)
|
||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
|
||
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
|
||
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
|
||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
|
||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
|
||
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
|
||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
|
||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
|
||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
|
||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
|
||
Kasper Hald, Aarhus University, Denmark (CC module)
|
||
Asger Halkier, Aarhus University, Denmark (CC module)
|
||
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
|
||
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
|
||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
|
||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
|
||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
|
||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
|
||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
|
||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
|
||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
|
||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
|
||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
|
||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
|
||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
|
||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
|
||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
|
||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
|
||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
|
||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
|
||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
|
||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
|
||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
|
||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
|
||
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
|
||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
|
||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
|
||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
|
||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
|
||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
|
||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
|
||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Anders Osted, Copenhagen University, Denmark (QM/MM)
|
||
Martin J. Packer, University of Sheffield, UK (SOPPA)
|
||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
|
||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
|
||
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
|
||
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
|
||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
|
||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
|
||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
|
||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
|
||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
|
||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
|
||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
|
||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
|
||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
|
||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
|
||
David P. Tew, University of Bristol, England (CCSD(R12))
|
||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
|
||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
|
||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
|
||
--------------------------------------------------------------------------------
|
||
|
||
Date and time (Linux) : Sat Jan 18 07:21:17 2020
|
||
Host name : nazare095.cluster
|
||
|
||
* Work memory size : 1280000000 = 9.537 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ
|
||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
|
||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
|
||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
|
||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
|
||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
|
||
**INTEGRALS
|
||
.DIPLEN
|
||
.DEROVL
|
||
.DERHAM
|
||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
|
||
3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVQZ
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
AtomTypes=2 Charge=0 Cartesian
|
||
Charge=3.0 Atoms=1
|
||
Li 0.0000000 0.0000000000 0.000
|
||
Charge=1.0 Atoms=1
|
||
H 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: 3.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 3 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
||
|
||
Atomic type no. 2
|
||
--------------------
|
||
Nuclear charge: 1.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 1 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
||
|
||
|
||
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
|
||
----------------------------
|
||
3 : 0.00000000 0.00000000 -0.13816438 Isotope 1
|
||
1 : 0.00000000 0.00000000 0.96183562 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
|
||
---------------
|
||
|
||
Li 7.016005
|
||
H 1.007825
|
||
|
||
Total mass: 8.023830 amu
|
||
Natural abundance: 92.486 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 4.0000 120 105
|
||
----------------------------------------------------------------------
|
||
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
|
||
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.1381643804
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9618356196
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li z 3
|
||
2 H z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 Li x 1
|
||
4 H x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 Li y 2
|
||
6 H y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
Li H
|
||
------ ------
|
||
Li : 0.000000
|
||
H : 0.582095 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
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: H Li 0.582095
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 0.298594 0.000000 1.000000 0.000000
|
||
IC 0.298594 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 1692529.56 MHz ( 56.456709 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 2.727272727273 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 46 24 24 11
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li s 1
|
||
2 Li s 2
|
||
3 Li s 3
|
||
4 Li s 4
|
||
5 Li s 5
|
||
6 Li pz 8
|
||
7 Li pz 11
|
||
8 Li pz 14
|
||
9 Li pz 17
|
||
10 Li dxx 18
|
||
11 Li dyy 21
|
||
12 Li dzz 23
|
||
13 Li dxx 24
|
||
14 Li dyy 27
|
||
15 Li dzz 29
|
||
16 Li dxx 30
|
||
17 Li dyy 33
|
||
18 Li dzz 35
|
||
19 Li fxxz 38
|
||
20 Li fyyz 43
|
||
21 Li fzzz 45
|
||
22 Li fxxz 48
|
||
23 Li fyyz 53
|
||
24 Li fzzz 55
|
||
25 Li g500 56
|
||
26 Li g500 59
|
||
27 Li g500 61
|
||
28 Li g500 66
|
||
29 Li g500 68
|
||
30 Li g500 70
|
||
31 H s 71
|
||
32 H s 72
|
||
33 H s 73
|
||
34 H s 74
|
||
35 H pz 77
|
||
36 H pz 80
|
||
37 H pz 83
|
||
38 H dxx 84
|
||
39 H dyy 87
|
||
40 H dzz 89
|
||
41 H dxx 90
|
||
42 H dyy 93
|
||
43 H dzz 95
|
||
44 H fxxz 98
|
||
45 H fyyz 103
|
||
46 H fzzz 105
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
47 Li px 6
|
||
48 Li px 9
|
||
49 Li px 12
|
||
50 Li px 15
|
||
51 Li dxz 20
|
||
52 Li dxz 26
|
||
53 Li dxz 32
|
||
54 Li fxxx 36
|
||
55 Li fxyy 39
|
||
56 Li fxzz 41
|
||
57 Li fxxx 46
|
||
58 Li fxyy 49
|
||
59 Li fxzz 51
|
||
60 Li g500 58
|
||
61 Li g500 63
|
||
62 Li g500 65
|
||
63 H px 75
|
||
64 H px 78
|
||
65 H px 81
|
||
66 H dxz 86
|
||
67 H dxz 92
|
||
68 H fxxx 96
|
||
69 H fxyy 99
|
||
70 H fxzz 101
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
71 Li py 7
|
||
72 Li py 10
|
||
73 Li py 13
|
||
74 Li py 16
|
||
75 Li dyz 22
|
||
76 Li dyz 28
|
||
77 Li dyz 34
|
||
78 Li fxxy 37
|
||
79 Li fyyy 42
|
||
80 Li fyzz 44
|
||
81 Li fxxy 47
|
||
82 Li fyyy 52
|
||
83 Li fyzz 54
|
||
84 Li g500 60
|
||
85 Li g500 67
|
||
86 Li g500 69
|
||
87 H py 76
|
||
88 H py 79
|
||
89 H py 82
|
||
90 H dyz 88
|
||
91 H dyz 94
|
||
92 H fxxy 97
|
||
93 H fyyy 102
|
||
94 H fyzz 104
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
95 Li dxy 19
|
||
96 Li dxy 25
|
||
97 Li dxy 31
|
||
98 Li fxyz 40
|
||
99 Li fxyz 50
|
||
100 Li g500 57
|
||
101 Li g500 62
|
||
102 Li g500 64
|
||
103 H dxy 85
|
||
104 H dxy 91
|
||
105 H fxyz 100
|
||
|
||
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 0.54734248 1.39120572 4.64056279
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% )
|
||
HERMIT - Megabytes written: 40.878
|
||
|
||
Time used in TWOINT is 1.93 seconds
|
||
Total CPU time used in HERMIT: 2.17 seconds
|
||
Total wall time used in HERMIT: 0.56 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: 4 1 1 0
|
||
|
||
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
|
||
-2.617379 -0.465086 -0.149672 -0.071864
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.130000
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.130000
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 18 07:21:18 2020
|
||
Host name : nazare095.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 4
|
||
@ 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 105 | 46 24 24 11
|
||
@ Number of basis functions 105 | 46 24 24 11
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 2 | 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 4 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.84 seconds
|
||
WALL time used in FORMSUP is 0.26 seconds
|
||
@ 1 -7.29702045750 2.00D+00 -7.30D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.782261
|
||
@ MULPOP Li 0.56; H -0.56;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.39991324845 3.15D-01 -1.03D-01 2 0 0 0
|
||
Virial theorem: -V/T = 1.844539
|
||
@ MULPOP Li -0.19; H 0.19;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.40990385027 8.14D-02 -9.99D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.850776
|
||
@ MULPOP Li -0.25; H 0.25;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.41237462522 4.00D-02 -2.47D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.852075
|
||
@ MULPOP Li -0.17; H 0.17;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.41358907915 1.17D-02 -1.21D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.852423
|
||
@ MULPOP Li -0.09; H 0.09;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.41373767043 2.92D-03 -1.49D-04 2 0 0 0
|
||
Virial theorem: -V/T = 1.852381
|
||
@ MULPOP Li -0.08; H 0.08;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.41374768515 3.50D-04 -1.00D-05 2 0 0 0
|
||
Virial theorem: -V/T = 1.852395
|
||
@ MULPOP Li -0.08; H 0.08;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.41374774571 5.78D-05 -6.06D-08 2 0 0 0
|
||
Virial theorem: -V/T = 1.852389
|
||
@ MULPOP Li -0.08; H 0.08;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.41374774652 8.37D-06 -8.09D-10 2 0 0 0
|
||
Virial theorem: -V/T = 1.852391
|
||
@ MULPOP Li -0.08; H 0.08;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -7.41374774655 1.41D-06 -3.07D-11 2 0 0 0
|
||
Virial theorem: -V/T = 1.852390
|
||
@ MULPOP Li -0.08; H 0.08;
|
||
-----------------------------------------------------------------------------
|
||
@ 11 -7.41374774655 3.34D-07 -4.65D-13 2 0 0 0
|
||
|
||
@ *** DIIS converged in 11 iterations !
|
||
@ Converged SCF energy, gradient: -7.413747746548 3.34D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 4
|
||
Orbital occupations : 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -2.68544863 -0.28162680 -0.00344891 0.04930945 0.05145400
|
||
0.14756084 0.17108962 0.17149545 0.18175801 0.35327940
|
||
0.39456665 0.44774804 0.45707052 0.46297256 0.50653971
|
||
0.68442561 0.79476456 0.93337163 0.99042665 1.04751927
|
||
1.18855573 1.24037678
|
||
|
||
2 B1 0.02982600 0.09613223 0.17609843 0.25435130 0.45014604
|
||
0.49444359 0.50307748 0.56676412 0.96898521 1.09908513
|
||
1.23744291 1.24846857 1.27771371 1.34717919 1.81969758
|
||
1.98059782 2.95192917 3.52426751 4.88089235 5.90202515
|
||
|
||
3 B2 0.02982600 0.09613223 0.17609843 0.25435130 0.45014604
|
||
0.49444359 0.50307748 0.56676412 0.96898521 1.09908513
|
||
1.23744291 1.24846857 1.27771371 1.34717919 1.81969758
|
||
1.98059782 2.95192917 3.52426751 4.88089235 5.90202515
|
||
|
||
4 A2 0.17108962 0.45707052 0.50653971 0.99042665 1.24037678
|
||
1.24925683 1.31305716 1.94372455 3.20073300 6.23831880
|
||
8.82755943
|
||
|
||
E(LUMO) : -0.00344891 au (symmetry 1)
|
||
- E(HOMO) : -0.28162680 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.27817789 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 1.536 0.437
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.413747746548
|
||
@ Nuclear repulsion: 2.727272727273
|
||
@ Electronic energy: -10.141020473821
|
||
|
||
@ Final gradient norm: 0.000000334255
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 18 07:21:18 2020
|
||
Host name : nazare095.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 18Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :s 1.0057 0.0619 -0.0169 0.0262 0.0185 -0.0980 -0.0000
|
||
2 Li :s 0.0307 0.5427 0.0063 -0.0128 -0.0452 -0.0392 -0.0000
|
||
3 Li :s 0.2578 0.0498 13.5954 7.3952 47.4032 57.4033 -0.0000
|
||
4 Li :s 0.2617 0.4623 -20.0773 -33.7724 -68.0973 -97.6155 0.0000
|
||
5 Li :s -0.0085 0.0216 2.4773 3.8971 5.9747 5.8266 -0.0000
|
||
6 Li :pz 0.0545 0.2074 -0.0832 -0.0629 0.0630 -0.0178 0.0000
|
||
7 Li :pz 0.0242 0.0037 -0.3410 -2.4936 -0.0236 -5.9973 0.0000
|
||
8 Li :pz 0.0011 0.0645 0.2257 -1.7494 2.1003 -0.3598 -0.0000
|
||
9 Li :pz -0.0002 0.0027 -0.5290 1.4292 -1.0820 0.4707 0.0000
|
||
10 Li :dxx -0.0190 -0.0087 0.0103 0.0940 0.0190 0.1713 0.4082
|
||
11 Li :dyy -0.0190 -0.0087 0.0103 0.0940 0.0190 0.1713 -0.4082
|
||
12 Li :dzz -0.0107 -0.0122 -0.0918 0.2286 -0.3828 -0.3095 0.0000
|
||
13 Li :dxx -0.0681 0.0057 0.4583 0.4512 1.2059 3.6774 -1.8274
|
||
14 Li :dyy -0.0681 0.0057 0.4583 0.4512 1.2059 3.6774 1.8274
|
||
15 Li :dzz -0.0672 0.0171 0.6382 0.0449 2.2487 3.3441 -0.0000
|
||
16 Li :dxx -0.0404 -0.0320 2.3055 3.7329 7.8613 11.6605 0.9069
|
||
17 Li :dyy -0.0404 -0.0320 2.3055 3.7329 7.8613 11.6605 -0.9069
|
||
18 Li :dzz -0.0402 -0.0313 2.5318 3.3071 8.3271 13.2861 -0.0000
|
||
19 Li :fxxz -0.0014 0.0135 0.0591 0.0362 0.1675 0.5172 0.0135
|
||
20 Li :fyyz -0.0014 0.0135 0.0591 0.0362 0.1675 0.5172 -0.0135
|
||
21 Li :fzzz -0.0014 0.0111 0.0406 0.1004 0.1092 0.4116 -0.0000
|
||
22 Li :fxxz -0.0016 0.0158 0.1379 0.0076 0.4001 1.2115 -0.0426
|
||
23 Li :fyyz -0.0016 0.0158 0.1379 0.0076 0.4001 1.2115 0.0426
|
||
24 Li :fzzz -0.0020 0.0145 0.1681 -0.0517 0.5000 1.2876 -0.0000
|
||
25 Li :g500 0.0009 -0.0005 -0.0085 0.0062 -0.0176 -0.0605 0.1392
|
||
26 Li :g500 0.0018 -0.0011 -0.0169 0.0124 -0.0351 -0.1211 -0.0000
|
||
27 Li :g500 0.0015 -0.0032 -0.0293 0.0352 -0.1125 -0.1183 0.1392
|
||
28 Li :g500 0.0009 -0.0005 -0.0085 0.0062 -0.0176 -0.0605 -0.1392
|
||
29 Li :g500 0.0015 -0.0032 -0.0293 0.0352 -0.1125 -0.1183 -0.1392
|
||
30 Li :g500 0.0007 -0.0028 -0.0207 0.0380 -0.0941 -0.0567 0.0000
|
||
31 H :s 0.4433 0.8289 -0.1939 -0.1289 0.1950 0.1558 0.0000
|
||
32 H :s -0.1348 -0.0073 0.1019 0.0665 0.2095 0.6501 -0.0000
|
||
33 H :s -0.3014 -0.0472 0.8773 1.0704 2.2296 8.3003 -0.0000
|
||
34 H :s -0.1306 -0.1174 -4.6676 9.6633 -16.0978 -21.2747 0.0000
|
||
35 H :pz -0.0318 0.0075 0.0033 0.0481 -0.0055 0.0901 -0.0000
|
||
36 H :pz 0.0707 -0.0270 -0.0112 -0.2045 -0.0009 -0.3899 0.0000
|
||
37 H :pz 0.0349 0.0257 -0.1319 -0.5570 -0.3179 -1.0591 0.0000
|
||
41 H :dxx -0.0071 -0.0014 0.0152 0.0037 0.0326 0.0816 0.0002
|
||
42 H :dyy -0.0071 -0.0014 0.0152 0.0037 0.0326 0.0816 -0.0002
|
||
43 H :dzz -0.0169 -0.0064 0.0152 0.0333 0.0285 0.0805 -0.0000
|
||
44 H :fxxz -0.0053 0.0026 0.0003 0.0180 -0.0016 0.0312 -0.0002
|
||
45 H :fyyz -0.0053 0.0026 0.0003 0.0180 -0.0016 0.0312 0.0002
|
||
46 H :fzzz -0.0059 0.0028 0.0006 0.0163 -0.0016 0.0325 -0.0000
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 Li :s -0.0365 -0.2083 -0.2633 -0.0307 -0.3130
|
||
2 Li :s -0.1566 -0.4505 -0.6565 0.0586 -0.4031
|
||
3 Li :s -81.2003 18.1368 121.4528 65.8628 20.5993
|
||
4 Li :s 94.2058 31.2625-167.7191 7.3052 22.0469
|
||
5 Li :s -5.3139 -2.9038 6.9169 -1.1398 -1.5941
|
||
6 Li :pz 0.1328 0.0024 -0.0740 0.2505 0.0460
|
||
7 Li :pz -2.3416 3.4726 -9.9642 8.0131 -1.4746
|
||
8 Li :pz -4.3973 4.4810 2.8322 5.9717 2.2392
|
||
9 Li :pz 1.1403 -1.0146 -0.2484 -0.9354 -0.2236
|
||
10 Li :dxx -0.0605 -0.2205 0.8279 -0.2458 -0.3625
|
||
11 Li :dyy -0.0605 -0.2205 0.8279 -0.2458 -0.3625
|
||
12 Li :dzz 0.9099 -1.0340 -1.6789 -3.3091 -1.0391
|
||
13 Li :dxx -1.1478 1.2131 6.2494 0.6667 4.2564
|
||
14 Li :dyy -1.1478 1.2131 6.2494 0.6667 4.2564
|
||
15 Li :dzz -4.4412 2.5381 11.0791 10.4137 2.1803
|
||
16 Li :dxx -11.6741 -3.3531 22.4006 0.1203 -2.5720
|
||
17 Li :dyy -11.6741 -3.3531 22.4006 0.1203 -2.5720
|
||
18 Li :dzz -12.3553 -1.0994 24.6489 1.7149 0.0466
|
||
19 Li :fxxz -0.2071 0.2094 1.1792 0.1918 0.6296
|
||
20 Li :fyyz -0.2071 0.2094 1.1792 0.1918 0.6296
|
||
21 Li :fzzz -0.0855 -0.0519 0.8402 -0.2344 0.1730
|
||
22 Li :fxxz -0.5972 0.8227 3.1441 1.7257 1.4977
|
||
23 Li :fyyz -0.5972 0.8227 3.1441 1.7257 1.4977
|
||
24 Li :fzzz -0.8252 1.0188 3.4587 1.8904 1.9218
|
||
25 Li :g500 -0.0042 -0.0675 0.0241 0.0080 -0.2003
|
||
26 Li :g500 -0.0085 -0.1350 0.0482 0.0160 -0.4007
|
||
27 Li :g500 0.2261 -0.2321 -0.3788 -0.7609 -0.2491
|
||
28 Li :g500 -0.0042 -0.0675 0.0241 0.0080 -0.2003
|
||
29 Li :g500 0.2261 -0.2321 -0.3788 -0.7609 -0.2491
|
||
30 Li :g500 0.2324 -0.1937 -0.4102 -0.8247 -0.0998
|
||
31 H :s 0.2269 -0.2244 -0.1080 0.3396 -0.1693
|
||
32 H :s -0.2730 0.1405 1.2043 -0.5320 0.8810
|
||
33 H :s -2.8339 2.6784 20.8306 7.1238 6.4362
|
||
34 H :s 36.6149 -44.0569 -75.6120 -85.2171 -49.8439
|
||
35 H :pz 0.0398 -0.0724 0.1459 -0.0726 -0.0412
|
||
36 H :pz -0.1535 0.3209 -0.6778 0.3471 0.1877
|
||
37 H :pz 0.2586 1.1110 -2.0677 2.4660 1.1611
|
||
41 H :dxx -0.0474 0.0268 0.1425 -0.0972 0.1433
|
||
42 H :dyy -0.0474 0.0268 0.1425 -0.0972 0.1433
|
||
43 H :dzz -0.0334 -0.0635 0.1324 -0.2580 0.0217
|
||
44 H :fxxz 0.0164 -0.0291 0.0512 -0.0294 -0.0204
|
||
45 H :fyyz 0.0164 -0.0291 0.0512 -0.0294 -0.0204
|
||
46 H :fzzz 0.0157 -0.0227 0.0534 -0.0182 -0.0116
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :px 0.0161 -0.1037 -0.0350 0.0667 0.0075 0.0000 -0.0388
|
||
2 Li :px -1.3838 -3.1684 -2.4036 -7.6653 -0.4869 -0.0000 -7.6128
|
||
3 Li :px -0.6818 -2.4672 -0.5083 -3.6000 -0.1428 -0.0000 -0.5919
|
||
4 Li :px 1.2858 1.4040 0.1364 1.1182 0.0251 0.0000 0.1048
|
||
5 Li :dxz -0.3858 -0.5794 -1.2772 -1.7175 -1.7242 -0.0000 -2.3586
|
||
6 Li :dxz 0.6243 0.2084 4.0645 1.1555 7.8926 0.0000 5.0772
|
||
7 Li :dxz -0.2096 0.2096 -1.8211 -0.0747 -1.6148 -0.0000 -0.9193
|
||
8 Li :fxxx 0.0878 0.1836 0.1450 0.4971 -0.0547 0.0826 0.5712
|
||
9 Li :fxyy 0.0878 0.1836 0.1450 0.4971 -0.0547 -0.2478 0.5712
|
||
10 Li :fxzz -0.0157 -0.0373 -0.0416 -0.1171 0.1163 -0.0000 -0.2816
|
||
11 Li :fxxx 0.1701 0.3831 0.2127 1.0299 0.1923 -0.2634 0.5032
|
||
12 Li :fxyy 0.1701 0.3831 0.2127 1.0299 0.1923 0.7901 0.5032
|
||
13 Li :fxzz 0.1838 0.4016 0.3176 1.1258 -0.4360 0.0000 1.4470
|
||
14 Li :g500 -0.0607 -0.0404 -0.3285 -0.1614 -0.6421 0.0077 -0.3868
|
||
15 Li :g500 -0.0607 -0.0404 -0.3285 -0.1614 -0.6421 -0.0231 -0.3868
|
||
16 Li :g500 -0.0776 -0.0776 -0.3559 -0.2622 -0.6275 0.0000 -0.5117
|
||
17 H :px 0.0087 0.0012 0.0151 0.0101 0.3347 -0.0000 -0.3226
|
||
18 H :px -0.0184 -0.0024 -0.0548 0.0380 -1.2434 0.0000 1.2962
|
||
19 H :px 0.6966 1.4714 1.0392 3.9978 0.7733 -0.0000 2.8109
|
||
20 H :dxz 0.0018 0.0054 0.0013 0.0110 -0.0004 -0.0000 0.0013
|
||
21 H :dxz -0.0279 -0.0607 -0.0305 -0.1617 -0.0243 -0.0000 -0.0883
|
||
22 H :fxxx 0.0032 0.0022 0.0063 0.0044 0.1206 -0.0020 -0.1176
|
||
23 H :fxyy 0.0032 0.0022 0.0063 0.0044 0.1206 0.0061 -0.1176
|
||
24 H :fxzz 0.0041 0.0037 0.0074 0.0088 0.1249 -0.0000 -0.1154
|
||
|
||
Orbital 8 9 10
|
||
1 Li :px 0.4071 0.0558 -0.1414
|
||
2 Li :px 18.7463 -9.6719 36.7764
|
||
3 Li :px 3.4114 -0.5706 2.8186
|
||
4 Li :px -0.8014 0.0982 -0.5758
|
||
5 Li :dxz 3.4592 -4.8347 6.5555
|
||
6 Li :dxz -2.4719 12.8982 -2.5210
|
||
7 Li :dxz 0.1081 -1.5122 -0.0100
|
||
8 Li :fxxx -0.9974 0.5273 -2.1808
|
||
9 Li :fxyy -0.9974 0.5273 -2.1808
|
||
10 Li :fxzz 0.2059 0.0260 0.5848
|
||
11 Li :fxxx -2.1162 0.8553 -3.2799
|
||
12 Li :fxyy -2.1162 0.8553 -3.2799
|
||
13 Li :fxzz -2.1398 0.8252 -3.6472
|
||
14 Li :g500 0.3347 -1.2671 0.3873
|
||
15 Li :g500 0.3347 -1.2671 0.3873
|
||
16 Li :g500 0.5409 -1.3864 0.8932
|
||
17 H :px -0.0609 0.2574 0.2327
|
||
18 H :px 0.1872 -0.9958 -1.1424
|
||
19 H :px -8.1945 4.5977 -16.2107
|
||
20 H :dxz -0.0254 0.0089 -0.0356
|
||
21 H :dxz 0.3097 -0.1176 0.6111
|
||
22 H :fxxx -0.0293 0.0963 0.0800
|
||
23 H :fxyy -0.0293 0.0963 0.0800
|
||
24 H :fxzz -0.0370 0.1003 0.0612
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :py 0.0161 -0.1037 -0.0350 0.0667 0.0075 0.0000 -0.0388
|
||
2 Li :py -1.3838 -3.1684 -2.4036 -7.6653 -0.4869 -0.0000 -7.6128
|
||
3 Li :py -0.6818 -2.4672 -0.5083 -3.6000 -0.1428 -0.0000 -0.5919
|
||
4 Li :py 1.2858 1.4040 0.1364 1.1182 0.0251 0.0000 0.1048
|
||
5 Li :dyz -0.3858 -0.5794 -1.2772 -1.7175 -1.7242 -0.0000 -2.3586
|
||
6 Li :dyz 0.6243 0.2084 4.0645 1.1555 7.8926 0.0000 5.0772
|
||
7 Li :dyz -0.2096 0.2096 -1.8211 -0.0747 -1.6148 -0.0000 -0.9193
|
||
8 Li :fxxy 0.0878 0.1836 0.1450 0.4971 -0.0547 -0.2478 0.5712
|
||
9 Li :fyyy 0.0878 0.1836 0.1450 0.4971 -0.0547 0.0826 0.5712
|
||
10 Li :fyzz -0.0157 -0.0373 -0.0416 -0.1171 0.1163 -0.0000 -0.2816
|
||
11 Li :fxxy 0.1701 0.3831 0.2127 1.0299 0.1923 0.7901 0.5032
|
||
12 Li :fyyy 0.1701 0.3831 0.2127 1.0299 0.1923 -0.2634 0.5032
|
||
13 Li :fyzz 0.1838 0.4016 0.3176 1.1258 -0.4360 0.0000 1.4470
|
||
14 Li :g500 -0.0607 -0.0404 -0.3285 -0.1614 -0.6421 -0.0231 -0.3868
|
||
15 Li :g500 -0.0607 -0.0404 -0.3285 -0.1614 -0.6421 0.0077 -0.3868
|
||
16 Li :g500 -0.0776 -0.0776 -0.3559 -0.2622 -0.6275 -0.0000 -0.5117
|
||
17 H :py 0.0087 0.0012 0.0151 0.0101 0.3347 -0.0000 -0.3226
|
||
18 H :py -0.0184 -0.0024 -0.0548 0.0380 -1.2434 0.0000 1.2962
|
||
19 H :py 0.6966 1.4714 1.0392 3.9978 0.7733 0.0000 2.8109
|
||
20 H :dyz 0.0018 0.0054 0.0013 0.0110 -0.0004 0.0000 0.0013
|
||
21 H :dyz -0.0279 -0.0607 -0.0305 -0.1617 -0.0243 0.0000 -0.0883
|
||
22 H :fxxy 0.0032 0.0022 0.0063 0.0044 0.1206 0.0061 -0.1176
|
||
23 H :fyyy 0.0032 0.0022 0.0063 0.0044 0.1206 -0.0020 -0.1176
|
||
24 H :fyzz 0.0041 0.0037 0.0074 0.0088 0.1249 -0.0000 -0.1154
|
||
|
||
Orbital 8 9 10
|
||
1 Li :py 0.4071 0.0558 -0.1414
|
||
2 Li :py 18.7463 -9.6719 36.7764
|
||
3 Li :py 3.4114 -0.5706 2.8186
|
||
4 Li :py -0.8014 0.0982 -0.5758
|
||
5 Li :dyz 3.4592 -4.8347 6.5555
|
||
6 Li :dyz -2.4719 12.8982 -2.5210
|
||
7 Li :dyz 0.1081 -1.5122 -0.0100
|
||
8 Li :fxxy -0.9974 0.5273 -2.1808
|
||
9 Li :fyyy -0.9974 0.5273 -2.1808
|
||
10 Li :fyzz 0.2059 0.0260 0.5848
|
||
11 Li :fxxy -2.1162 0.8553 -3.2799
|
||
12 Li :fyyy -2.1162 0.8553 -3.2799
|
||
13 Li :fyzz -2.1398 0.8252 -3.6472
|
||
14 Li :g500 0.3347 -1.2671 0.3873
|
||
15 Li :g500 0.3347 -1.2671 0.3873
|
||
16 Li :g500 0.5409 -1.3864 0.8932
|
||
17 H :py -0.0609 0.2574 0.2327
|
||
18 H :py 0.1872 -0.9958 -1.1424
|
||
19 H :py -8.1945 4.5977 -16.2107
|
||
20 H :dyz -0.0254 0.0089 -0.0356
|
||
21 H :dyz 0.3097 -0.1176 0.6111
|
||
22 H :fxxy -0.0293 0.0963 0.0800
|
||
23 H :fyyy -0.0293 0.0963 0.0800
|
||
24 H :fyzz -0.0370 0.1003 0.0612
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :dxy -0.8164 1.5673 0.9815 3.0470 0.0973 -0.0000 0.4640
|
||
2 Li :dxy 3.6548 -7.5788 -4.1857 -11.5686 0.3866 0.0000 -0.3807
|
||
3 Li :dxy -1.8139 1.5990 0.8521 1.4501 -0.0311 -0.0000 0.0606
|
||
4 Li :fxyz -0.0270 -0.2571 0.4571 -0.2254 -0.0416 0.0000 1.7690
|
||
5 Li :fxyz 0.0852 0.7201 -1.1398 0.1148 0.1114 0.0000 -1.0770
|
||
6 Li :g500 -0.2784 0.5820 0.2948 1.0844 -0.1587 0.2887 0.0044
|
||
7 Li :g500 -0.2784 0.5820 0.2948 1.0844 -0.1587 -0.2887 0.0044
|
||
8 Li :g500 -0.2785 0.5483 0.3542 1.0645 0.6281 -0.0000 0.1112
|
||
9 H :dxy -0.0002 -0.0117 0.0142 -0.0062 0.0263 0.0000 0.0458
|
||
10 H :dxy -0.0003 0.0767 -0.1162 0.0766 -0.1931 -0.0000 -0.3199
|
||
11 H :fxyz 0.0005 -0.0000 0.0031 -0.0090 -0.0128 -0.0000 0.0015
|
||
|
||
Orbital 8 9 10
|
||
1 Li :dxy -0.7658 -1.1865 0.0303
|
||
2 Li :dxy 10.2258 -2.2310 2.4645
|
||
3 Li :dxy -0.9850 0.1782 -0.2316
|
||
4 Li :fxyz 0.0375 -1.1940 -0.0067
|
||
5 Li :fxyz -0.0083 0.5243 -0.0085
|
||
6 Li :g500 -1.1321 0.3222 -0.2718
|
||
7 Li :g500 -1.1321 0.3222 -0.2718
|
||
8 Li :g500 -1.1305 0.0783 -0.3488
|
||
9 H :dxy 0.0196 -0.1595 -0.1371
|
||
10 H :dxy -0.1563 2.0638 -0.1255
|
||
11 H :fxyz 0.0120 -0.0317 1.0562
|
||
|
||
Total CPU time used in SIRIUS : 1.64 seconds
|
||
Total wall time used in SIRIUS : 0.46 seconds
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 18 07:21:18 2020
|
||
Host name : nazare095.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 : 88
|
||
Number of t2 amplitudes : 6521
|
||
Total number of amplitudes in ccsd : 6609
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -7.4827733733061379
|
||
Iter. 1: Coupled cluster CC2 energy : -7.4827655336195535
|
||
Iter. 2: Coupled cluster CC2 energy : -7.4829841376061541
|
||
Iter. 3: Coupled cluster CC2 energy : -7.4829982843878673
|
||
Iter. 4: Coupled cluster CC2 energy : -7.4829884938776052
|
||
Iter. 5: Coupled cluster CC2 energy : -7.4829928016292113
|
||
Iter. 6: Coupled cluster CC2 energy : -7.4829939788279098
|
||
Iter. 7: Coupled cluster CC2 energy : -7.4829936217375232
|
||
Iter. 8: Coupled cluster CC2 energy : -7.4829936401630892
|
||
Iter. 9: Coupled cluster CC2 energy : -7.4829936468238643
|
||
|
||
CC2 energy converged to within 0.10D-07 is -7.482993646824
|
||
Final 2-norm of the CC vector function: 9.01944339D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.4137477465
|
||
|
||
Total MP2 energy: -7.4827733733
|
||
|
||
Total CC2 energy: -7.4829936468
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6609
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0855228261 2.3271944805
|
||
2 0.2037598932 5.5445887416
|
||
3 0.2122522818 5.7756783904
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.397470820693761
|
||
@@ 1 2 -7.279233753580701
|
||
@@ 1 3 -7.270741364991016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0167 %
|
||
|
||
Double Excitation Contribution : 2.9833 %
|
||
|
||
||T1||/||T2|| : 5.7026
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.795029 |
|
||
| 1 1 | 3 2 | 47 | | -0.507164 |
|
||
| 1 1 | 6 2 | 50 | | -0.250391 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.060683 |
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.040466 |
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.065437 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.054627 |
|
||
| 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | 0.041669 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.040101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.196994
|
||
|
||
Printed all double excitations greater than 0.034544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1501 %
|
||
|
||
Double Excitation Contribution : 4.8499 %
|
||
|
||
||T1||/||T2|| : 4.4293
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.475559 |
|
||
| 1 1 | 2 2 | 46 | | 0.505701 |
|
||
| 1 1 | 3 2 | 47 | | 0.602966 |
|
||
| 1 1 | 6 2 | 50 | | 0.240834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.058827 |
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.092988 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.065186 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.056077 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.044384 |
|
||
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.049237 |
|
||
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.044063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.195090
|
||
|
||
Printed all double excitations greater than 0.044045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7757 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4991 %
|
||
|
||
Double Excitation Contribution : 4.5009 %
|
||
|
||
||T1||/||T2|| : 4.6063
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | -0.307881 |
|
||
| 1 1 | 2 2 | 46 | | 0.797290 |
|
||
| 1 1 | 3 2 | 47 | | -0.384673 |
|
||
| 1 1 | 6 2 | 50 | | -0.211098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.043654 |
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.042758 |
|
||
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.066326 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.066546 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.076367 |
|
||
| 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | 0.052367 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.066127 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.061235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.195447
|
||
|
||
Printed all double excitations greater than 0.042431
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13130
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0612833641 1.6676051676
|
||
2 0.1880496271 5.1170906547
|
||
3 0.2054794357 5.5913798724
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.421710282674320
|
||
@@ 1 2 -7.294944019683042
|
||
@@ 1 3 -7.277514211112379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.6676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5881 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0135 % / 0.3984 %
|
||
|
||
||T1||/||T2|| : 15.5493
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.760961 |
|
||
| 1 1 | 3 2 | 47 | | -0.509448 |
|
||
| 1 1 | 6 2 | 50 | | -0.322714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.016278 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.025252 |
|
||
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | -0.015306 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.019944 |
|
||
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.013698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.199588
|
||
|
||
|
||
Printed all double excitations greater than 0.012836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1724 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0068 % / 0.8208 %
|
||
|
||
||T1||/||T2|| : 10.9465
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 46 | | 0.817643 |
|
||
| 1 1 | 4 2 | 48 | | -0.335959 |
|
||
| 1 1 | 7 2 | 51 | | 0.331120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043782 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.021447 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.022677 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.027925 |
|
||
| 1 1 1 1 | 6 2 2 2 | 50 46 | (-) 1271 | 0.019497 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.019073 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.031079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9468
|
||
|
||
|
||
Printed all single excitations greater than 0.199171
|
||
|
||
|
||
Printed all double excitations greater than 0.018195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7534 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0094 % / 1.2372 %
|
||
|
||
||T1||/||T2|| : 8.9005
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.604534 |
|
||
| 1 1 | 3 2 | 47 | | 0.699567 |
|
||
| 1 1 | 6 2 | 50 | | 0.326620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.025278 |
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.053149 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.032034 |
|
||
| 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | 0.031070 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.027155 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.027980 |
|
||
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.033482 |
|
||
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.024215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.198749
|
||
|
||
|
||
Printed all double excitations greater than 0.022330
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5328
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1408763301 3.8334399455
|
||
2 0.2251943200 6.1278491623
|
||
3 0.2809747177 7.6457109969
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.342117316683094
|
||
@@ 2 2 -7.257799326866714
|
||
@@ 2 3 -7.202018929115105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5574 %
|
||
|
||
Double Excitation Contribution : 4.4426 %
|
||
|
||
||T1||/||T2|| : 4.6378
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.693331 |
|
||
| 2 1 | 2 2 | 26 | | -0.633131 |
|
||
| 2 1 | 4 2 | 28 | | 0.232709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.070803 |
|
||
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.047774 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.063801 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.042715 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.047537 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.058860 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.048505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.195507
|
||
|
||
Printed all double excitations greater than 0.042155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0465 %
|
||
|
||
Double Excitation Contribution : 4.9535 %
|
||
|
||
||T1||/||T2|| : 4.3804
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.674885 |
|
||
| 2 1 | 2 2 | 26 | | 0.623917 |
|
||
| 2 1 | 4 2 | 28 | | -0.315546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.080005 |
|
||
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.071874 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077967 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.053816 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.057574 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.052832 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.046988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.194984
|
||
|
||
Printed all double excitations greater than 0.044513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3490 %
|
||
|
||
Double Excitation Contribution : 4.6510 %
|
||
|
||
||T1||/||T2|| : 4.5278
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 27 | | 0.960788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.076247 |
|
||
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.070723 |
|
||
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.084843 |
|
||
| 2 1 1 1 | 10 5 2 2 | 34 49 | 2338 | 0.054259 |
|
||
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.068223 |
|
||
| 2 1 1 1 | 12 5 2 2 | 36 49 | 2340 | -0.047784 |
|
||
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.073358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.195294
|
||
|
||
Printed all double excitations greater than 0.043133
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10608
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1067568637 2.9050020362
|
||
2 0.2175111033 5.9187782014
|
||
3 0.2716212159 7.3911892664
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.376236783086624
|
||
@@ 2 2 -7.265482543538986
|
||
@@ 2 3 -7.211372430887760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5683 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0099 % / 0.4218 %
|
||
|
||
||T1||/||T2|| : 15.1877
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | -0.570077 |
|
||
| 2 1 | 2 2 | 26 | | 0.675131 |
|
||
| 2 1 | 3 2 | 27 | | 0.235945 |
|
||
| 2 1 | 4 2 | 28 | | -0.360840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.017110 |
|
||
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.015085 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.019007 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.016460 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.013533 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.016708 |
|
||
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.014540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.199568
|
||
|
||
|
||
Printed all double excitations greater than 0.013140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7577 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0083 % / 1.2339 %
|
||
|
||
||T1||/||T2|| : 8.9162
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.806535 |
|
||
| 2 1 | 2 2 | 26 | | 0.450029 |
|
||
| 2 1 | 4 2 | 28 | | -0.325182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.043040 |
|
||
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.033807 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.026279 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041683 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.027383 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.028499 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.034678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198754
|
||
|
||
|
||
Printed all double excitations greater than 0.022291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0606 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0082 % / 0.9312 %
|
||
|
||
||T1||/||T2|| : 10.2688
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 26 | | -0.327053 |
|
||
| 2 1 | 3 2 | 27 | | 0.919997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.038644 |
|
||
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.026903 |
|
||
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.022497 |
|
||
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.035209 |
|
||
| 2 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | -0.022158 |
|
||
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.020585 |
|
||
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.032075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.199058
|
||
|
||
|
||
Printed all double excitations greater than 0.019385
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5328
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1408763301 3.8334399455
|
||
2 0.2251943200 6.1278491623
|
||
3 0.2809747177 7.6457109969
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.342117316683096
|
||
@@ 3 2 -7.257799326866705
|
||
@@ 3 3 -7.202018929115090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5574 %
|
||
|
||
Double Excitation Contribution : 4.4426 %
|
||
|
||
||T1||/||T2|| : 4.6378
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.693331 |
|
||
| 3 1 | 2 2 | 26 | | -0.633131 |
|
||
| 3 1 | 4 2 | 28 | | 0.232709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.070803 |
|
||
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.047774 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.063801 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.042715 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.047537 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.058860 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.048505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.195507
|
||
|
||
Printed all double excitations greater than 0.042155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0465 %
|
||
|
||
Double Excitation Contribution : 4.9535 %
|
||
|
||
||T1||/||T2|| : 4.3804
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.674885 |
|
||
| 3 1 | 2 2 | 26 | | 0.623917 |
|
||
| 3 1 | 4 2 | 28 | | -0.315546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.080005 |
|
||
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.071874 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077967 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.053816 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.057574 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.052832 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.046988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.194984
|
||
|
||
Printed all double excitations greater than 0.044513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3490 %
|
||
|
||
Double Excitation Contribution : 4.6510 %
|
||
|
||
||T1||/||T2|| : 4.5278
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 27 | | 0.960788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.076247 |
|
||
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.070723 |
|
||
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.084843 |
|
||
| 3 1 1 1 | 10 5 2 2 | 34 49 | 2338 | 0.054259 |
|
||
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.068223 |
|
||
| 3 1 1 1 | 12 5 2 2 | 36 49 | 2340 | -0.047784 |
|
||
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.073358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.195294
|
||
|
||
Printed all double excitations greater than 0.043133
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10608
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1067568637 2.9050020362
|
||
2 0.2175111033 5.9187782014
|
||
3 0.2716212159 7.3911892664
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.376236783086624
|
||
@@ 3 2 -7.265482543538978
|
||
@@ 3 3 -7.211372430887752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5683 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0099 % / 0.4218 %
|
||
|
||
||T1||/||T2|| : 15.1877
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | -0.570077 |
|
||
| 3 1 | 2 2 | 26 | | 0.675131 |
|
||
| 3 1 | 3 2 | 27 | | 0.235945 |
|
||
| 3 1 | 4 2 | 28 | | -0.360840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.017110 |
|
||
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.015085 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.019007 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.016460 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.013533 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.016708 |
|
||
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.014540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.199568
|
||
|
||
|
||
Printed all double excitations greater than 0.013140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7577 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0083 % / 1.2339 %
|
||
|
||
||T1||/||T2|| : 8.9162
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.806535 |
|
||
| 3 1 | 2 2 | 26 | | 0.450029 |
|
||
| 3 1 | 4 2 | 28 | | -0.325182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.043040 |
|
||
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.033807 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.026279 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041683 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.027383 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.028499 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.034678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198754
|
||
|
||
|
||
Printed all double excitations greater than 0.022291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0606 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0082 % / 0.9312 %
|
||
|
||
||T1||/||T2|| : 10.2688
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 26 | | -0.327053 |
|
||
| 3 1 | 3 2 | 27 | | 0.919997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.038644 |
|
||
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.026903 |
|
||
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.022497 |
|
||
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.035209 |
|
||
| 3 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | -0.022158 |
|
||
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.020585 |
|
||
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.032075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.199058
|
||
|
||
|
||
Printed all double excitations greater than 0.019385
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4262
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2737559013 7.4492770090
|
||
2 0.5250908579 14.2884490797
|
||
3 0.5536435242 15.0654066532
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.209237745562050
|
||
@@ 4 2 -6.957902788914395
|
||
@@ 4 3 -6.929350122594955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8956 %
|
||
|
||
Double Excitation Contribution : 5.1044 %
|
||
|
||
||T1||/||T2|| : 4.3117
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.962443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.091683 |
|
||
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.068159 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.051992 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.091989 |
|
||
| 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | 0.055881 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.048159 |
|
||
| 4 1 1 1 | 8 3 1 2 | 8 47 | 3324 | -0.050044 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.068055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.194829
|
||
|
||
Printed all double excitations greater than 0.045186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2076 %
|
||
|
||
Double Excitation Contribution : 5.7924 %
|
||
|
||
||T1||/||T2|| : 4.0329
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | -0.867495 |
|
||
| 4 1 | 3 2 | 14 | | -0.398854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.066765 |
|
||
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.049122 |
|
||
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.049122 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.072804 |
|
||
| 4 1 1 1 | 2 7 1 2 | 2 51 | 3406 | 0.048603 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.066872 |
|
||
| 4 1 1 1 | 6 7 1 2 | 6 51 | 3410 | -0.050148 |
|
||
| 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | -0.053622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.194121
|
||
|
||
Printed all double excitations greater than 0.048135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8064 %
|
||
|
||
Double Excitation Contribution : 5.1936 %
|
||
|
||
||T1||/||T2|| : 4.2725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | 0.423103 |
|
||
| 4 1 | 3 2 | 14 | | -0.872535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | 0.059398 |
|
||
| 4 1 1 1 | 2 11 1 2 | 2 55 | 3494 | 0.048142 |
|
||
| 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | -0.064544 |
|
||
| 4 1 1 1 | 6 11 1 2 | 6 55 | 3498 | -0.045614 |
|
||
| 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | -0.060375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.194737
|
||
|
||
Printed all double excitations greater than 0.045579
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 8502
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2748317452 7.4785522125
|
||
2 0.5256790935 14.3044557854
|
||
3 0.5526822718 15.0392496437
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.208161901594170
|
||
@@ 4 2 -6.957314553286958
|
||
@@ 4 3 -6.930311375034524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0412 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0080 % / 0.9508 %
|
||
|
||
||T1||/||T2|| : 10.1633
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.981738 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.039924 |
|
||
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.031481 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.023050 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.039470 |
|
||
| 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | -0.026308 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.025314 |
|
||
| 4 1 1 1 | 8 3 1 2 | 8 47 | (-) 3324 | 0.021835 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.034055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.199039
|
||
|
||
|
||
Printed all double excitations greater than 0.019584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1118 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0090 % / 0.8792 %
|
||
|
||
||T1||/||T2|| : 10.5636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | -0.852238 |
|
||
| 4 1 | 3 2 | 14 | | -0.480987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.019025 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.031341 |
|
||
| 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | -0.023592 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.031904 |
|
||
| 4 1 1 1 | 6 7 1 2 | 6 51 | (-) 3410 | 0.019948 |
|
||
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.024993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.199110
|
||
|
||
|
||
Printed all double excitations greater than 0.018849
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1598 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0080 % / 0.8322 %
|
||
|
||
||T1||/||T2|| : 10.8634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | 0.493962 |
|
||
| 4 1 | 3 2 | 14 | | -0.860061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.020191 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.020845 |
|
||
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.029196 |
|
||
| 4 1 1 1 | 2 11 1 2 | 2 55 | (-) 3494 | -0.022090 |
|
||
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.028291 |
|
||
| 4 1 1 1 | 6 11 1 2 | 6 55 | (-) 3498 | 0.019315 |
|
||
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.026868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199158
|
||
|
||
|
||
Printed all double excitations greater than 0.018333
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 88
|
||
Number of t2 amplitudes : 6521
|
||
Total number of amplitudes in ccsd : 6609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.4829936468238643
|
||
Iter. 1: Coupled cluster CCSD energy : -7.4925135437573971
|
||
Iter. 2: Coupled cluster CCSD energy : -7.4970215819087764
|
||
Iter. 3: Coupled cluster CCSD energy : -7.4970193236925589
|
||
Iter. 4: Coupled cluster CCSD energy : -7.4970243221680164
|
||
Iter. 5: Coupled cluster CCSD energy : -7.4971127019767474
|
||
Iter. 6: Coupled cluster CCSD energy : -7.4971239780857237
|
||
Iter. 7: Coupled cluster CCSD energy : -7.4971156056129287
|
||
Iter. 8: Coupled cluster CCSD energy : -7.4971190589186341
|
||
Iter. 9: Coupled cluster CCSD energy : -7.4971195290454951
|
||
Iter. 10: Coupled cluster CCSD energy : -7.4971194561549677
|
||
Iter. 11: Coupled cluster CCSD energy : -7.4971193755130034
|
||
Iter. 12: Coupled cluster CCSD energy : -7.4971193827309568
|
||
|
||
CCSD energy converged to within 0.10D-07 is -7.497119382731
|
||
Final 2-norm of the CC vector function: 2.47724266D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.4137477465
|
||
|
||
Total RSTAR energy: -7.4829936468
|
||
|
||
Total CCSD energy: -7.4971193827
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6609
|
||
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 0.0796304718 2.1668553622
|
||
2 0.1980159022 5.3882867949
|
||
3 0.2064344090 5.6173660174
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.417488910958006
|
||
@@ 1 2 -7.299103480512562
|
||
@@ 1 3 -7.290684973734698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8418 %
|
||
|
||
Double Excitation Contribution : 9.1582 %
|
||
|
||
||T1||/||T2|| : 3.1495
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.771499 |
|
||
| 1 1 | 3 2 | 47 | | -0.489471 |
|
||
| 1 1 | 6 2 | 50 | | -0.240402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.102152 |
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.063407 |
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.131090 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.080256 |
|
||
| 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | 0.103823 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.078578 |
|
||
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | -0.060928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.190622
|
||
|
||
Printed all double excitations greater than 0.060525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1841 %
|
||
|
||
Double Excitation Contribution : 10.8159 %
|
||
|
||
||T1||/||T2|| : 2.8715
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.371523 |
|
||
| 1 1 | 2 2 | 46 | | 0.639014 |
|
||
| 1 1 | 3 2 | 47 | | 0.497003 |
|
||
| 1 1 | 6 2 | 50 | | 0.189278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.139017 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.072411 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.088542 |
|
||
| 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | 0.068492 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.074673 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.090704 |
|
||
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | 0.069878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9407
|
||
|
||
Printed all single excitations greater than 0.188875
|
||
|
||
Printed all double excitations greater than 0.065775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8866 %
|
||
|
||
Double Excitation Contribution : 10.1134 %
|
||
|
||
||T1||/||T2|| : 2.9812
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | -0.397030 |
|
||
| 1 1 | 2 2 | 46 | | 0.642429 |
|
||
| 1 1 | 3 2 | 47 | | -0.492203 |
|
||
| 1 1 | 6 2 | 50 | | -0.251815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.066345 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.111767 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.076647 |
|
||
| 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | 0.097670 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.069417 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.089283 |
|
||
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | -0.073561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.189617
|
||
|
||
Printed all double excitations greater than 0.063603
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13130
|
||
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 0.0623875778 1.6976523486
|
||
2 0.1838165310 5.0019022495
|
||
3 0.2006798794 5.4607773006
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.434731804961224
|
||
@@ 1 2 -7.313302851720939
|
||
@@ 1 3 -7.296439503365913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.6977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0036 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0155 % / 0.9809 %
|
||
|
||
||T1||/||T2|| : 9.9679
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.766941 |
|
||
| 1 1 | 3 2 | 47 | | -0.509445 |
|
||
| 1 1 | 6 2 | 50 | | -0.313469 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.024057 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035798 |
|
||
| 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | 0.021230 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.022072 |
|
||
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | -0.021293 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033959 |
|
||
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.021062 |
|
||
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.021884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.199001
|
||
|
||
|
||
Printed all double excitations greater than 0.019964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6079 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0057 % / 2.3864 %
|
||
|
||
||T1||/||T2|| : 6.3878
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 46 | | 0.828015 |
|
||
| 1 1 | 4 2 | 48 | | -0.322736 |
|
||
| 1 1 | 7 2 | 51 | | 0.332396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.068906 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.031187 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.050211 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.032830 |
|
||
| 1 1 1 1 | 6 2 2 2 | 50 46 | (-) 1271 | 0.046987 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.051888 |
|
||
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.032974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
|
||
Printed all single excitations greater than 0.197593
|
||
|
||
|
||
Printed all double excitations greater than 0.030933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1398 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0083 % / 2.8518 %
|
||
|
||
||T1||/||T2|| : 5.8278
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.598033 |
|
||
| 1 1 | 3 2 | 47 | | 0.692245 |
|
||
| 1 1 | 6 2 | 50 | | 0.338030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.084113 |
|
||
| 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | 0.062037 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.049275 |
|
||
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.041162 |
|
||
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.038321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.197119
|
||
|
||
|
||
Printed all double excitations greater than 0.033824
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5328
|
||
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 0.1326499231 3.6095880242
|
||
2 0.2200830834 5.9887653396
|
||
3 0.2722652374 7.4087139820
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.364469459583042
|
||
@@ 2 2 -7.277036299362583
|
||
@@ 2 3 -7.224854145327829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3647 %
|
||
|
||
Double Excitation Contribution : 11.6353 %
|
||
|
||
||T1||/||T2|| : 2.7558
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.660943 |
|
||
| 2 1 | 2 2 | 26 | | -0.612896 |
|
||
| 2 1 | 4 2 | 28 | | 0.223578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.107378 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.077730 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076663 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.085211 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.082995 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.104213 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.075560 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.069901 |
|
||
| 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.080221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.188005
|
||
|
||
Printed all double excitations greater than 0.068221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9888 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1477 %
|
||
|
||
Double Excitation Contribution : 10.8523 %
|
||
|
||
||T1||/||T2|| : 2.8661
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.660796 |
|
||
| 2 1 | 2 2 | 26 | | 0.597778 |
|
||
| 2 1 | 4 2 | 28 | | -0.303654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.101653 |
|
||
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.068865 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.069501 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.081539 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.081851 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.097312 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.090447 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.072264 |
|
||
| 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.076083 |
|
||
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.068983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.188836
|
||
|
||
Printed all double excitations greater than 0.065886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2568 %
|
||
|
||
Double Excitation Contribution : 11.7432 %
|
||
|
||
||T1||/||T2|| : 2.7414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 27 | | 0.919495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.138929 |
|
||
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.090994 |
|
||
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.101688 |
|
||
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.108678 |
|
||
| 2 1 1 1 | 10 5 2 2 | 34 49 | 2338 | 0.119699 |
|
||
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.089955 |
|
||
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.129563 |
|
||
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.084709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.187890
|
||
|
||
Printed all double excitations greater than 0.068537
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10608
|
||
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 0.1054462553 2.8693385663
|
||
2 0.2127257851 5.7885630702
|
||
3 0.2643107859 7.1922623464
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.391673127437544
|
||
@@ 2 2 -7.284393597613658
|
||
@@ 2 3 -7.232808596814496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4147 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0109 % / 1.5745 %
|
||
|
||
||T1||/||T2|| : 7.8789
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | -0.580161 |
|
||
| 2 1 | 2 2 | 26 | | 0.669856 |
|
||
| 2 1 | 3 2 | 27 | | 0.230854 |
|
||
| 2 1 | 4 2 | 28 | | -0.346108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.036139 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025227 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.028660 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.028423 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031605 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.036036 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029138 |
|
||
| 2 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | -0.027075 |
|
||
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.029710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198408
|
||
|
||
|
||
Printed all double excitations greater than 0.025182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1703 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0072 % / 2.8225 %
|
||
|
||
||T1||/||T2|| : 5.8599
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.782129 |
|
||
| 2 1 | 2 2 | 26 | | 0.468806 |
|
||
| 2 1 | 4 2 | 28 | | -0.335833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.063709 |
|
||
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.037511 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.048404 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047124 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.054381 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036237 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.058334 |
|
||
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.036728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.197150
|
||
|
||
|
||
Printed all double excitations greater than 0.033644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1849 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0070 % / 2.8081 %
|
||
|
||
||T1||/||T2|| : 5.8756
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 26 | | -0.299452 |
|
||
| 2 1 | 3 2 | 27 | | 0.919389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.072179 |
|
||
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.038657 |
|
||
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.052182 |
|
||
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.048430 |
|
||
| 2 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | -0.054440 |
|
||
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.033983 |
|
||
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.059017 |
|
||
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.197165
|
||
|
||
|
||
Printed all double excitations greater than 0.033556
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5328
|
||
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 0.1326499231 3.6095880242
|
||
2 0.2200830834 5.9887653396
|
||
3 0.2722652374 7.4087139820
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.364469459583042
|
||
@@ 3 2 -7.277036299362589
|
||
@@ 3 3 -7.224854145327861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3647 %
|
||
|
||
Double Excitation Contribution : 11.6353 %
|
||
|
||
||T1||/||T2|| : 2.7558
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.660943 |
|
||
| 3 1 | 2 2 | 26 | | -0.612896 |
|
||
| 3 1 | 4 2 | 28 | | 0.223578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.107378 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.077730 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076663 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.085211 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.082995 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.104213 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.075560 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.069901 |
|
||
| 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.080221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.188005
|
||
|
||
Printed all double excitations greater than 0.068221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9888 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1477 %
|
||
|
||
Double Excitation Contribution : 10.8523 %
|
||
|
||
||T1||/||T2|| : 2.8661
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.660796 |
|
||
| 3 1 | 2 2 | 26 | | 0.597778 |
|
||
| 3 1 | 4 2 | 28 | | -0.303654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.101653 |
|
||
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.068865 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.069501 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.081539 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.081851 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.097312 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.090447 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.072264 |
|
||
| 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.076083 |
|
||
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.068983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.188836
|
||
|
||
Printed all double excitations greater than 0.065886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2568 %
|
||
|
||
Double Excitation Contribution : 11.7432 %
|
||
|
||
||T1||/||T2|| : 2.7414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 27 | | 0.919495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.138929 |
|
||
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.090994 |
|
||
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.101688 |
|
||
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.108678 |
|
||
| 3 1 1 1 | 10 5 2 2 | 34 49 | 2338 | 0.119699 |
|
||
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.089955 |
|
||
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.129563 |
|
||
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.084709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.187890
|
||
|
||
Printed all double excitations greater than 0.068537
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10608
|
||
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 0.1054462553 2.8693385663
|
||
2 0.2127257851 5.7885630702
|
||
3 0.2643107859 7.1922623464
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.391673127437543
|
||
@@ 3 2 -7.284393597613660
|
||
@@ 3 3 -7.232808596814524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4147 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0109 % / 1.5745 %
|
||
|
||
||T1||/||T2|| : 7.8789
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | -0.580161 |
|
||
| 3 1 | 2 2 | 26 | | 0.669856 |
|
||
| 3 1 | 3 2 | 27 | | 0.230854 |
|
||
| 3 1 | 4 2 | 28 | | -0.346108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.036139 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025227 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.028660 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.028423 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031605 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.036036 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029138 |
|
||
| 3 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | -0.027075 |
|
||
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.029710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198408
|
||
|
||
|
||
Printed all double excitations greater than 0.025182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1703 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0072 % / 2.8225 %
|
||
|
||
||T1||/||T2|| : 5.8599
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.782129 |
|
||
| 3 1 | 2 2 | 26 | | 0.468806 |
|
||
| 3 1 | 4 2 | 28 | | -0.335833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.063709 |
|
||
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.037511 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.048404 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047124 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.054381 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036237 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.058334 |
|
||
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.036728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.197150
|
||
|
||
|
||
Printed all double excitations greater than 0.033644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1849 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0070 % / 2.8081 %
|
||
|
||
||T1||/||T2|| : 5.8756
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 26 | | -0.299452 |
|
||
| 3 1 | 3 2 | 27 | | 0.919389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.072179 |
|
||
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.038657 |
|
||
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.052182 |
|
||
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.048430 |
|
||
| 3 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | -0.054440 |
|
||
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.033983 |
|
||
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.059017 |
|
||
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.197165
|
||
|
||
|
||
Printed all double excitations greater than 0.033556
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4262
|
||
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 0.2659380841 7.2365433826
|
||
2 0.4136884646 11.2570357531
|
||
3 0.5213416336 14.1864274970
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.231181298628386
|
||
@@ 4 2 -7.083430918143780
|
||
@@ 4 3 -6.975777749114443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2365 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.9733 %
|
||
|
||
Double Excitation Contribution : 12.0267 %
|
||
|
||
||T1||/||T2|| : 2.7046
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.924997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.138182 |
|
||
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.084444 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.099040 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.105885 |
|
||
| 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | 0.111645 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.075633 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.119887 |
|
||
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.076567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.187588
|
||
|
||
Printed all double excitations greater than 0.069359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.7622 %
|
||
|
||
Double Excitation Contribution : 93.2378 %
|
||
|
||
||T1||/||T2|| : 0.2693
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | -0.107228 |
|
||
| 4 1 | 2 2 | 13 | | 0.139528 |
|
||
| 4 1 | 3 2 | 14 | | 0.177670 |
|
||
| 4 1 | 4 2 | 15 | | -0.059066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.206111 |
|
||
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.297290 |
|
||
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.213254 |
|
||
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.297290 |
|
||
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.403653 |
|
||
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.263613 |
|
||
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.213254 |
|
||
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.263613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8235
|
||
|
||
Printed all single excitations greater than 0.052009
|
||
|
||
Printed all double excitations greater than 0.193119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.7045 %
|
||
|
||
Double Excitation Contribution : 26.2955 %
|
||
|
||
||T1||/||T2|| : 1.6742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | -0.766998 |
|
||
| 4 1 | 3 2 | 14 | | -0.352163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.185711 |
|
||
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.165655 |
|
||
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.112401 |
|
||
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.165652 |
|
||
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.112399 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.127643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9183
|
||
|
||
Printed all single excitations greater than 0.171703
|
||
|
||
Printed all double excitations greater than 0.102558
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 8502
|
||
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 0.2666096126 7.2548166019
|
||
2 0.4067621921 11.0685622917
|
||
3 0.5179478754 14.0940786374
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.230509770155837
|
||
@@ 4 2 -7.090357190616059
|
||
@@ 4 3 -6.979171507363357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1061 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0067 % / 2.8872 %
|
||
|
||
||T1||/||T2|| : 5.7927
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.972027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.072704 |
|
||
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.043953 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.052488 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.054607 |
|
||
| 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | -0.059135 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.039584 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.063176 |
|
||
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.040260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.197085
|
||
|
||
|
||
Printed all double excitations greater than 0.034023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0210 % / 99.9790 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 25 25 | (-) 1177 | -0.214281 |
|
||
| 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.311014 |
|
||
| 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | -0.224218 |
|
||
| 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | 0.311015 |
|
||
| 3 2 1 1 | 2 2 2 2 | 26 26 | (-) 1226 | -0.427189 |
|
||
| 3 2 1 1 | 4 2 2 2 | 28 26 | (-) 1228 | 0.282678 |
|
||
| 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | -0.224221 |
|
||
| 3 2 1 1 | 2 4 2 2 | 26 28 | (-) 1322 | 0.282679 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8260
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9365 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0084 % / 3.0551 %
|
||
|
||
||T1||/||T2|| : 5.6251
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | -0.860267 |
|
||
| 4 1 | 3 2 | 14 | | -0.446785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.059720 |
|
||
| 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | -0.035470 |
|
||
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.042658 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.045430 |
|
||
| 4 1 1 1 | 6 7 1 2 | 6 51 | (-) 3410 | 0.047100 |
|
||
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.048532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.196913
|
||
|
||
|
||
Printed all double excitations greater than 0.035006
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 88
|
||
Number of t2 amplitudes : 6521
|
||
Total number of amplitudes in ccsd : 6609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.4971193827309568
|
||
Iter. 1: Coupled cluster CC3 energy : -7.4975390917990472
|
||
Iter. 2: Coupled cluster CC3 energy : -7.4976369023363221
|
||
Iter. 3: Coupled cluster CC3 energy : -7.4976828995350608
|
||
Iter. 4: Coupled cluster CC3 energy : -7.4976871532608484
|
||
Iter. 5: Coupled cluster CC3 energy : -7.4976826822512050
|
||
Iter. 6: Coupled cluster CC3 energy : -7.4976831094938658
|
||
Iter. 7: Coupled cluster CC3 energy : -7.4976838641058920
|
||
Iter. 8: Coupled cluster CC3 energy : -7.4976839487522753
|
||
Iter. 9: Coupled cluster CC3 energy : -7.4976839847392167
|
||
Iter. 10: Coupled cluster CC3 energy : -7.4976840085998999
|
||
Iter. 11: Coupled cluster CC3 energy : -7.4976840344828144
|
||
Iter. 12: Coupled cluster CC3 energy : -7.4976840439518329
|
||
|
||
CC3 energy converged to within 0.10D-07 is -7.497684043952
|
||
Final 2-norm of the CC vector function: 2.18838770D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.4137477465
|
||
|
||
Total RSTAR energy: -7.4971193827
|
||
|
||
Total CC3 energy: -7.4976840440
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6609
|
||
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= 0.206434
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0784913436 2.1358581079
|
||
2 0.1967865408 5.3548341701
|
||
3 0.2052426989 5.5849379371
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.419192700351235
|
||
@@ 1 2 -7.300897503114945
|
||
@@ 1 3 -7.292441345014296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1615 %
|
||
|
||
Double Excitation Contribution : 9.8385 %
|
||
|
||
||T1||/||T2|| : 3.0272
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.769181 |
|
||
| 1 1 | 3 2 | 47 | | -0.487120 |
|
||
| 1 1 | 6 2 | 50 | | -0.239224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.107169 |
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.065870 |
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.137774 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.082474 |
|
||
| 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | 0.108844 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.080736 |
|
||
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | -0.063939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.189907
|
||
|
||
Printed all double excitations greater than 0.062733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5723 %
|
||
|
||
Double Excitation Contribution : 11.4277 %
|
||
|
||
||T1||/||T2|| : 2.7840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.360264 |
|
||
| 1 1 | 2 2 | 46 | | 0.648843 |
|
||
| 1 1 | 3 2 | 47 | | 0.487302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.145218 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.073134 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.091542 |
|
||
| 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | 0.073043 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.077446 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.094172 |
|
||
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | 0.071091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9210
|
||
|
||
Printed all single excitations greater than 0.188226
|
||
|
||
Printed all double excitations greater than 0.067610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3982 %
|
||
|
||
Double Excitation Contribution : 10.6018 %
|
||
|
||
||T1||/||T2|| : 2.9038
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | -0.405079 |
|
||
| 1 1 | 2 2 | 46 | | 0.625191 |
|
||
| 1 1 | 3 2 | 47 | | -0.502253 |
|
||
| 1 1 | 6 2 | 50 | | -0.254840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.070507 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.115535 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.075873 |
|
||
| 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | 0.099666 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.068922 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.088924 |
|
||
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | -0.078357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
Printed all single excitations greater than 0.189101
|
||
|
||
Printed all double excitations greater than 0.065121
|
||
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= 0.205243
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.078492 2.135864
|
||
2 0.196787 5.354840
|
||
3 0.205243 5.584944
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -7.292441133939660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1615 %
|
||
|
||
Double Excitation Contribution : 9.8385 %
|
||
|
||
||T1||/||T2|| : 3.0272
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.769181 |
|
||
| 1 1 | 3 2 | 47 | | -0.487120 |
|
||
| 1 1 | 6 2 | 50 | | -0.239224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.107169 |
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.065870 |
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.137774 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.082474 |
|
||
| 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | 0.108844 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.080736 |
|
||
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | -0.063939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.189907
|
||
|
||
Printed all double excitations greater than 0.062733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5724 %
|
||
|
||
Double Excitation Contribution : 11.4276 %
|
||
|
||
||T1||/||T2|| : 2.7840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.360266 |
|
||
| 1 1 | 2 2 | 46 | | 0.648840 |
|
||
| 1 1 | 3 2 | 47 | | 0.487304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.145218 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.073134 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.091542 |
|
||
| 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | 0.073042 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.077446 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.094171 |
|
||
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | 0.071091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9210
|
||
|
||
Printed all single excitations greater than 0.188226
|
||
|
||
Printed all double excitations greater than 0.067610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3982 %
|
||
|
||
Double Excitation Contribution : 10.6018 %
|
||
|
||
||T1||/||T2|| : 2.9038
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | -0.405077 |
|
||
| 1 1 | 2 2 | 46 | | 0.625194 |
|
||
| 1 1 | 3 2 | 47 | | -0.502250 |
|
||
| 1 1 | 6 2 | 50 | | -0.254839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.070507 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.115535 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.075873 |
|
||
| 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | 0.099666 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.068922 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.088925 |
|
||
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | -0.078357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
Printed all single excitations greater than 0.189101
|
||
|
||
Printed all double excitations greater than 0.065121
|
||
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= 0.196787
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.078493 2.135908
|
||
2 0.196788 5.354882
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.300895738661471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1615 %
|
||
|
||
Double Excitation Contribution : 9.8385 %
|
||
|
||
||T1||/||T2|| : 3.0272
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.769180 |
|
||
| 1 1 | 3 2 | 47 | | -0.487121 |
|
||
| 1 1 | 6 2 | 50 | | -0.239225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.107169 |
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.065869 |
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.137774 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.082474 |
|
||
| 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | 0.108844 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.080736 |
|
||
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | -0.063939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.189907
|
||
|
||
Printed all double excitations greater than 0.062733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5724 %
|
||
|
||
Double Excitation Contribution : 11.4276 %
|
||
|
||
||T1||/||T2|| : 2.7840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.360267 |
|
||
| 1 1 | 2 2 | 46 | | 0.648840 |
|
||
| 1 1 | 3 2 | 47 | | 0.487303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.145218 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.073134 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.091542 |
|
||
| 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | 0.073042 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.077446 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.094171 |
|
||
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | 0.071091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9210
|
||
|
||
Printed all single excitations greater than 0.188226
|
||
|
||
Printed all double excitations greater than 0.067610
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.078493
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.078519 2.136614
|
||
|
||
Converged root to diff. -0.000026 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.419164924978102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1711 %
|
||
|
||
Double Excitation Contribution : 9.8289 %
|
||
|
||
||T1||/||T2|| : 3.0289
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.769224 |
|
||
| 1 1 | 3 2 | 47 | | -0.487149 |
|
||
| 1 1 | 6 2 | 50 | | -0.239223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.107090 |
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.065831 |
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.137659 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.082447 |
|
||
| 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | 0.108787 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.080723 |
|
||
| 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | -0.063907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.189917
|
||
|
||
Printed all double excitations greater than 0.062702
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13130
|
||
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= 0.200680
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0623000990 1.6952719315
|
||
2 0.1829043726 4.9770811566
|
||
3 0.1996128497 5.4317419476
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.435383944905300
|
||
@@ 1 2 -7.314779671349504
|
||
@@ 1 3 -7.298071194208002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.6953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9534 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0161 % / 1.0305 %
|
||
|
||
||T1||/||T2|| : 9.7235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.767606 |
|
||
| 1 1 | 3 2 | 47 | | -0.509204 |
|
||
| 1 1 | 6 2 | 50 | | -0.312489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.025020 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036966 |
|
||
| 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | 0.021755 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.022786 |
|
||
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | -0.021889 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034705 |
|
||
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.021423 |
|
||
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.022672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.198951
|
||
|
||
|
||
Printed all double excitations greater than 0.020461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4470 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0059 % / 2.5470 %
|
||
|
||
||T1||/||T2|| : 6.1782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 46 | | 0.829241 |
|
||
| 1 1 | 4 2 | 48 | | -0.320827 |
|
||
| 1 1 | 7 2 | 51 | | 0.331891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.072012 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.032123 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.052787 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033454 |
|
||
| 1 1 1 1 | 6 2 2 2 | 50 46 | (-) 1271 | 0.049128 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.053106 |
|
||
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.033937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
|
||
Printed all single excitations greater than 0.197431
|
||
|
||
|
||
Printed all double excitations greater than 0.031956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9619 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0087 % / 3.0294 %
|
||
|
||
||T1||/||T2|| : 5.6493
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.596365 |
|
||
| 1 1 | 3 2 | 47 | | 0.692652 |
|
||
| 1 1 | 6 2 | 50 | | 0.338015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.088093 |
|
||
| 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | 0.064715 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.050499 |
|
||
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.042254 |
|
||
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.039087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.196938
|
||
|
||
|
||
Printed all double excitations greater than 0.034860
|
||
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= 0.199613
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.062300 1.695272
|
||
2 0.182904 4.977083
|
||
3 0.199613 5.431744
|
||
|
||
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 -7.298071128263719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.6953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9534 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0161 % / 1.0305 %
|
||
|
||
||T1||/||T2|| : 9.7235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.767606 |
|
||
| 1 1 | 3 2 | 47 | | -0.509204 |
|
||
| 1 1 | 6 2 | 50 | | -0.312489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.025020 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036966 |
|
||
| 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | 0.021755 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.022786 |
|
||
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | -0.021889 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034705 |
|
||
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.021423 |
|
||
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.022672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.198951
|
||
|
||
|
||
Printed all double excitations greater than 0.020461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4470 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0059 % / 2.5470 %
|
||
|
||
||T1||/||T2|| : 6.1782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 46 | | 0.829241 |
|
||
| 1 1 | 4 2 | 48 | | -0.320827 |
|
||
| 1 1 | 7 2 | 51 | | 0.331891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.072012 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.032123 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.052787 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033454 |
|
||
| 1 1 1 1 | 6 2 2 2 | 50 46 | (-) 1271 | 0.049128 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.053106 |
|
||
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.033937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
|
||
Printed all single excitations greater than 0.197431
|
||
|
||
|
||
Printed all double excitations greater than 0.031956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9619 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0087 % / 3.0294 %
|
||
|
||
||T1||/||T2|| : 5.6493
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.596365 |
|
||
| 1 1 | 3 2 | 47 | | 0.692652 |
|
||
| 1 1 | 6 2 | 50 | | 0.338015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.088093 |
|
||
| 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | 0.064715 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.050499 |
|
||
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.042254 |
|
||
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.039087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.196938
|
||
|
||
|
||
Printed all double excitations greater than 0.034860
|
||
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= 0.182904
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.062300 1.695267
|
||
2 0.182906 4.977113
|
||
|
||
Converged root to diff. -0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.314778484687943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.6953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9534 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0161 % / 1.0305 %
|
||
|
||
||T1||/||T2|| : 9.7235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.767606 |
|
||
| 1 1 | 3 2 | 47 | | -0.509204 |
|
||
| 1 1 | 6 2 | 50 | | -0.312489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.025020 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036966 |
|
||
| 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | 0.021755 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.022786 |
|
||
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | -0.021889 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034705 |
|
||
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.021423 |
|
||
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.022672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.198951
|
||
|
||
|
||
Printed all double excitations greater than 0.020461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4470 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0059 % / 2.5470 %
|
||
|
||
||T1||/||T2|| : 6.1782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 46 | | 0.829241 |
|
||
| 1 1 | 4 2 | 48 | | -0.320827 |
|
||
| 1 1 | 7 2 | 51 | | 0.331891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.072012 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.032123 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.052787 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033454 |
|
||
| 1 1 1 1 | 6 2 2 2 | 50 46 | (-) 1271 | 0.049128 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.053106 |
|
||
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.033937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
|
||
Printed all single excitations greater than 0.197431
|
||
|
||
|
||
Printed all double excitations greater than 0.031956
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.062300
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.062299 1.695239
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.435385155930401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.6952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9534 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0161 % / 1.0305 %
|
||
|
||
||T1||/||T2|| : 9.7235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.767606 |
|
||
| 1 1 | 3 2 | 47 | | -0.509204 |
|
||
| 1 1 | 6 2 | 50 | | -0.312489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.025020 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036966 |
|
||
| 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | 0.021755 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.022786 |
|
||
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | -0.021889 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034705 |
|
||
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.021423 |
|
||
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.022672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.198951
|
||
|
||
|
||
Printed all double excitations greater than 0.020461
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5328
|
||
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= 0.272265
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1313312496 3.5737050911
|
||
2 0.2189164615 5.9570199451
|
||
3 0.2710137514 7.3746593147
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.366352794373386
|
||
@@ 2 2 -7.278767582403172
|
||
@@ 2 3 -7.226670292582694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.6313 %
|
||
|
||
Double Excitation Contribution : 12.3687 %
|
||
|
||
||T1||/||T2|| : 2.6618
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.658055 |
|
||
| 2 1 | 2 2 | 26 | | -0.610335 |
|
||
| 2 1 | 4 2 | 28 | | 0.222440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.112182 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.081335 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077919 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.088343 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084590 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.109292 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.079255 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071282 |
|
||
| 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.083303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.187223
|
||
|
||
Printed all double excitations greater than 0.070338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5083 %
|
||
|
||
Double Excitation Contribution : 11.4917 %
|
||
|
||
||T1||/||T2|| : 2.7752
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.658802 |
|
||
| 2 1 | 2 2 | 26 | | 0.595443 |
|
||
| 2 1 | 4 2 | 28 | | -0.302143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.105490 |
|
||
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.070333 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072568 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.082752 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.084773 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.099156 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.095328 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.075912 |
|
||
| 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.079094 |
|
||
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.070380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.188158
|
||
|
||
Printed all double excitations greater than 0.067799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.6125 %
|
||
|
||
Double Excitation Contribution : 12.3875 %
|
||
|
||
||T1||/||T2|| : 2.6594
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 27 | | 0.915613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.145486 |
|
||
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.093219 |
|
||
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.106779 |
|
||
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.110325 |
|
||
| 2 1 1 1 | 10 5 2 2 | 34 49 | 2338 | 0.124236 |
|
||
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.091482 |
|
||
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.131978 |
|
||
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.086572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.187203
|
||
|
||
Printed all double excitations greater than 0.070392
|
||
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= 0.271014
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.131332 3.573713
|
||
2 0.218917 5.957027
|
||
3 0.271014 7.374666
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.226670037220265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.6313 %
|
||
|
||
Double Excitation Contribution : 12.3687 %
|
||
|
||
||T1||/||T2|| : 2.6618
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.658055 |
|
||
| 2 1 | 2 2 | 26 | | -0.610335 |
|
||
| 2 1 | 4 2 | 28 | | 0.222440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.112182 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.081335 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077919 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.088343 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084590 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.109292 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.079255 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071282 |
|
||
| 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.083303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.187223
|
||
|
||
Printed all double excitations greater than 0.070338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5083 %
|
||
|
||
Double Excitation Contribution : 11.4917 %
|
||
|
||
||T1||/||T2|| : 2.7752
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.658802 |
|
||
| 2 1 | 2 2 | 26 | | 0.595443 |
|
||
| 2 1 | 4 2 | 28 | | -0.302143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.105490 |
|
||
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.070333 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072568 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.082752 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.084773 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.099156 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.095328 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.075912 |
|
||
| 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.079094 |
|
||
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.070380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.188158
|
||
|
||
Printed all double excitations greater than 0.067799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.6125 %
|
||
|
||
Double Excitation Contribution : 12.3875 %
|
||
|
||
||T1||/||T2|| : 2.6594
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 27 | | 0.915613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.145486 |
|
||
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.093219 |
|
||
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.106779 |
|
||
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.110325 |
|
||
| 2 1 1 1 | 10 5 2 2 | 34 49 | 2338 | 0.124236 |
|
||
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.091482 |
|
||
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.131978 |
|
||
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.086572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.187203
|
||
|
||
Printed all double excitations greater than 0.070392
|
||
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= 0.218917
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.131344 3.574042
|
||
2 0.218927 5.957311
|
||
|
||
Converged root to diff. -0.000010 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.278756902564890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5740 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.6313 %
|
||
|
||
Double Excitation Contribution : 12.3687 %
|
||
|
||
||T1||/||T2|| : 2.6618
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.658059 |
|
||
| 2 1 | 2 2 | 26 | | -0.610331 |
|
||
| 2 1 | 4 2 | 28 | | 0.222438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.112183 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.081335 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077920 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.088344 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084591 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.109291 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.079254 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071282 |
|
||
| 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.083302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.187223
|
||
|
||
Printed all double excitations greater than 0.070338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5083 %
|
||
|
||
Double Excitation Contribution : 11.4917 %
|
||
|
||
||T1||/||T2|| : 2.7752
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.658798 |
|
||
| 2 1 | 2 2 | 26 | | 0.595447 |
|
||
| 2 1 | 4 2 | 28 | | -0.302144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.105490 |
|
||
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.070332 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072567 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.082752 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.084773 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.099156 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.095329 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.075912 |
|
||
| 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.079094 |
|
||
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.070381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.188158
|
||
|
||
Printed all double excitations greater than 0.067799
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.131344
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.131364 3.574588
|
||
|
||
Converged root to diff. -0.000020 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.366320334399783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.6427 %
|
||
|
||
Double Excitation Contribution : 12.3573 %
|
||
|
||
||T1||/||T2|| : 2.6632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.658110 |
|
||
| 2 1 | 2 2 | 26 | | -0.610370 |
|
||
| 2 1 | 4 2 | 28 | | 0.222442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.112095 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.081274 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077888 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.088296 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084573 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.109210 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.079198 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071255 |
|
||
| 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.083257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.187235
|
||
|
||
Printed all double excitations greater than 0.070306
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10608
|
||
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= 0.264311
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1049254446 2.8551665862
|
||
2 0.2116478729 5.7592315878
|
||
3 0.2632512975 7.1634321991
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.392758599360528
|
||
@@ 2 2 -7.286036171011681
|
||
@@ 2 3 -7.234432746485234
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2948 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0113 % / 1.6940 %
|
||
|
||
||T1||/||T2|| : 7.5923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | -0.581224 |
|
||
| 2 1 | 2 2 | 26 | | 0.669044 |
|
||
| 2 1 | 3 2 | 27 | | 0.230592 |
|
||
| 2 1 | 4 2 | 28 | | -0.344656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038207 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.026721 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029456 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.029764 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.032476 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.038251 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029980 |
|
||
| 2 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | -0.028396 |
|
||
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198287
|
||
|
||
|
||
Printed all double excitations greater than 0.026117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9995 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0076 % / 2.9929 %
|
||
|
||
||T1||/||T2|| : 5.6858
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.779398 |
|
||
| 2 1 | 2 2 | 26 | | 0.471438 |
|
||
| 2 1 | 4 2 | 28 | | -0.336107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.066590 |
|
||
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.038442 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.050694 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047886 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.056476 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036910 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.059514 |
|
||
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.037641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.196977
|
||
|
||
|
||
Printed all double excitations greater than 0.034644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1634 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0003 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0073 % / 2.9924 %
|
||
|
||
||T1||/||T2|| : 5.6866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 26 | | -0.297734 |
|
||
| 2 1 | 3 2 | 27 | | 0.918961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.075862 |
|
||
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.039778 |
|
||
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.054985 |
|
||
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.049359 |
|
||
| 2 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | -0.056850 |
|
||
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.034759 |
|
||
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.060369 |
|
||
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.035367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.196977
|
||
|
||
|
||
Printed all double excitations greater than 0.034639
|
||
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= 0.263251
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.104925 2.855168
|
||
2 0.211648 5.759234
|
||
3 0.263251 7.163434
|
||
|
||
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 -7.234432676510928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2948 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0113 % / 1.6940 %
|
||
|
||
||T1||/||T2|| : 7.5923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | -0.581224 |
|
||
| 2 1 | 2 2 | 26 | | 0.669044 |
|
||
| 2 1 | 3 2 | 27 | | 0.230592 |
|
||
| 2 1 | 4 2 | 28 | | -0.344656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038207 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.026721 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029456 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.029764 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.032476 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.038251 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029980 |
|
||
| 2 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | -0.028396 |
|
||
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198287
|
||
|
||
|
||
Printed all double excitations greater than 0.026117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9995 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0076 % / 2.9929 %
|
||
|
||
||T1||/||T2|| : 5.6858
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.779398 |
|
||
| 2 1 | 2 2 | 26 | | 0.471438 |
|
||
| 2 1 | 4 2 | 28 | | -0.336107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.066590 |
|
||
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.038442 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.050694 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047886 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.056476 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036910 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.059514 |
|
||
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.037641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.196977
|
||
|
||
|
||
Printed all double excitations greater than 0.034644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1634 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0003 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0073 % / 2.9924 %
|
||
|
||
||T1||/||T2|| : 5.6866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 26 | | -0.297734 |
|
||
| 2 1 | 3 2 | 27 | | 0.918961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.075862 |
|
||
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.039778 |
|
||
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.054985 |
|
||
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.049359 |
|
||
| 2 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | -0.056850 |
|
||
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.034759 |
|
||
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.060369 |
|
||
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.035367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.196977
|
||
|
||
|
||
Printed all double excitations greater than 0.034639
|
||
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= 0.211648
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.104928 2.855231
|
||
2 0.211652 5.759332
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.286032495282359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2948 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0113 % / 1.6940 %
|
||
|
||
||T1||/||T2|| : 7.5923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | -0.581221 |
|
||
| 2 1 | 2 2 | 26 | | 0.669046 |
|
||
| 2 1 | 3 2 | 27 | | 0.230592 |
|
||
| 2 1 | 4 2 | 28 | | -0.344657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038207 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.026720 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029456 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.029764 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.032475 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.038251 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029980 |
|
||
| 2 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | -0.028396 |
|
||
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198287
|
||
|
||
|
||
Printed all double excitations greater than 0.026117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9995 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0076 % / 2.9929 %
|
||
|
||
||T1||/||T2|| : 5.6858
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.779402 |
|
||
| 2 1 | 2 2 | 26 | | 0.471433 |
|
||
| 2 1 | 4 2 | 28 | | -0.336105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.066591 |
|
||
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.038442 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.050695 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047886 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.056476 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036910 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.059514 |
|
||
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.037641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.196977
|
||
|
||
|
||
Printed all double excitations greater than 0.034644
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.104928
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.104932 2.855358
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.392751549906832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2948 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0113 % / 1.6940 %
|
||
|
||
||T1||/||T2|| : 7.5923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | -0.581221 |
|
||
| 2 1 | 2 2 | 26 | | 0.669046 |
|
||
| 2 1 | 3 2 | 27 | | 0.230592 |
|
||
| 2 1 | 4 2 | 28 | | -0.344657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038207 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.026720 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029456 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.029764 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.032475 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.038251 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029980 |
|
||
| 2 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | -0.028396 |
|
||
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198287
|
||
|
||
|
||
Printed all double excitations greater than 0.026117
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5328
|
||
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= 0.272265
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1313312496 3.5737050911
|
||
2 0.2189164615 5.9570199451
|
||
3 0.2710137514 7.3746593147
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.366352794373388
|
||
@@ 3 2 -7.278767582403164
|
||
@@ 3 3 -7.226670292582674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.6313 %
|
||
|
||
Double Excitation Contribution : 12.3687 %
|
||
|
||
||T1||/||T2|| : 2.6618
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.658055 |
|
||
| 3 1 | 2 2 | 26 | | -0.610335 |
|
||
| 3 1 | 4 2 | 28 | | 0.222440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.112182 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.081335 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077919 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.088343 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084590 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.109292 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.079255 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071282 |
|
||
| 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.083303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.187223
|
||
|
||
Printed all double excitations greater than 0.070338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5083 %
|
||
|
||
Double Excitation Contribution : 11.4917 %
|
||
|
||
||T1||/||T2|| : 2.7752
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.658802 |
|
||
| 3 1 | 2 2 | 26 | | 0.595443 |
|
||
| 3 1 | 4 2 | 28 | | -0.302143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.105490 |
|
||
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.070333 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072568 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.082752 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.084773 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.099156 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.095328 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.075912 |
|
||
| 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.079094 |
|
||
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.070380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.188158
|
||
|
||
Printed all double excitations greater than 0.067799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.6125 %
|
||
|
||
Double Excitation Contribution : 12.3875 %
|
||
|
||
||T1||/||T2|| : 2.6594
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 27 | | 0.915613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.145486 |
|
||
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.093219 |
|
||
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.106779 |
|
||
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.110325 |
|
||
| 3 1 1 1 | 10 5 2 2 | 34 49 | 2338 | 0.124236 |
|
||
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.091482 |
|
||
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.131978 |
|
||
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.086572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.187203
|
||
|
||
Printed all double excitations greater than 0.070392
|
||
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= 0.271014
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.131332 3.573713
|
||
2 0.218917 5.957027
|
||
3 0.271014 7.374666
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.226670037220237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.6313 %
|
||
|
||
Double Excitation Contribution : 12.3687 %
|
||
|
||
||T1||/||T2|| : 2.6618
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.658055 |
|
||
| 3 1 | 2 2 | 26 | | -0.610335 |
|
||
| 3 1 | 4 2 | 28 | | 0.222440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.112182 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.081335 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077919 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.088343 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084590 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.109292 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.079255 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071282 |
|
||
| 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.083303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.187223
|
||
|
||
Printed all double excitations greater than 0.070338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5083 %
|
||
|
||
Double Excitation Contribution : 11.4917 %
|
||
|
||
||T1||/||T2|| : 2.7752
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.658802 |
|
||
| 3 1 | 2 2 | 26 | | 0.595443 |
|
||
| 3 1 | 4 2 | 28 | | -0.302143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.105490 |
|
||
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.070333 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072568 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.082752 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.084773 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.099156 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.095328 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.075912 |
|
||
| 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.079094 |
|
||
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.070380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.188158
|
||
|
||
Printed all double excitations greater than 0.067799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.6125 %
|
||
|
||
Double Excitation Contribution : 12.3875 %
|
||
|
||
||T1||/||T2|| : 2.6594
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 27 | | 0.915613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.145486 |
|
||
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.093219 |
|
||
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.106779 |
|
||
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.110325 |
|
||
| 3 1 1 1 | 10 5 2 2 | 34 49 | 2338 | 0.124236 |
|
||
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.091482 |
|
||
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.131978 |
|
||
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.086572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.187203
|
||
|
||
Printed all double excitations greater than 0.070392
|
||
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= 0.218917
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.131344 3.574042
|
||
2 0.218927 5.957311
|
||
|
||
Converged root to diff. -0.000010 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.278756902564880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5740 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.6313 %
|
||
|
||
Double Excitation Contribution : 12.3687 %
|
||
|
||
||T1||/||T2|| : 2.6618
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.658059 |
|
||
| 3 1 | 2 2 | 26 | | -0.610331 |
|
||
| 3 1 | 4 2 | 28 | | 0.222438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.112183 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.081335 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077920 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.088344 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084591 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.109291 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.079254 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071282 |
|
||
| 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.083302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.187223
|
||
|
||
Printed all double excitations greater than 0.070338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5083 %
|
||
|
||
Double Excitation Contribution : 11.4917 %
|
||
|
||
||T1||/||T2|| : 2.7752
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.658798 |
|
||
| 3 1 | 2 2 | 26 | | 0.595447 |
|
||
| 3 1 | 4 2 | 28 | | -0.302144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.105490 |
|
||
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.070332 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072567 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.082752 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.084773 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.099156 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.095329 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.075912 |
|
||
| 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.079094 |
|
||
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.070381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.188158
|
||
|
||
Printed all double excitations greater than 0.067799
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.131344
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.131364 3.574588
|
||
|
||
Converged root to diff. -0.000020 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.366320334399783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.6427 %
|
||
|
||
Double Excitation Contribution : 12.3573 %
|
||
|
||
||T1||/||T2|| : 2.6632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.658110 |
|
||
| 3 1 | 2 2 | 26 | | -0.610370 |
|
||
| 3 1 | 4 2 | 28 | | 0.222442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.112095 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.081274 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077888 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.088296 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084573 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.109210 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.079198 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071255 |
|
||
| 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.083257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.187235
|
||
|
||
Printed all double excitations greater than 0.070306
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10608
|
||
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= 0.264311
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1049254446 2.8551665862
|
||
2 0.2116478729 5.7592315878
|
||
3 0.2632512975 7.1634321991
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.392758599360528
|
||
@@ 3 2 -7.286036171011674
|
||
@@ 3 3 -7.234432746485224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2948 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0113 % / 1.6940 %
|
||
|
||
||T1||/||T2|| : 7.5923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | -0.581224 |
|
||
| 3 1 | 2 2 | 26 | | 0.669044 |
|
||
| 3 1 | 3 2 | 27 | | 0.230592 |
|
||
| 3 1 | 4 2 | 28 | | -0.344656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038207 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.026721 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029456 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.029764 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.032476 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.038251 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029980 |
|
||
| 3 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | -0.028396 |
|
||
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198287
|
||
|
||
|
||
Printed all double excitations greater than 0.026117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9995 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0076 % / 2.9929 %
|
||
|
||
||T1||/||T2|| : 5.6858
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.779398 |
|
||
| 3 1 | 2 2 | 26 | | 0.471438 |
|
||
| 3 1 | 4 2 | 28 | | -0.336107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.066590 |
|
||
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.038442 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.050694 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047886 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.056476 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036910 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.059514 |
|
||
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.037641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.196977
|
||
|
||
|
||
Printed all double excitations greater than 0.034644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1634 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0003 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0073 % / 2.9924 %
|
||
|
||
||T1||/||T2|| : 5.6866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 26 | | -0.297734 |
|
||
| 3 1 | 3 2 | 27 | | 0.918961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.075862 |
|
||
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.039778 |
|
||
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.054985 |
|
||
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.049359 |
|
||
| 3 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | -0.056850 |
|
||
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.034759 |
|
||
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.060369 |
|
||
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.035367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.196977
|
||
|
||
|
||
Printed all double excitations greater than 0.034639
|
||
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= 0.263251
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.104925 2.855168
|
||
2 0.211648 5.759234
|
||
3 0.263251 7.163434
|
||
|
||
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 -7.234432676510914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2948 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0113 % / 1.6940 %
|
||
|
||
||T1||/||T2|| : 7.5923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | -0.581224 |
|
||
| 3 1 | 2 2 | 26 | | 0.669044 |
|
||
| 3 1 | 3 2 | 27 | | 0.230592 |
|
||
| 3 1 | 4 2 | 28 | | -0.344656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038207 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.026721 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029456 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.029764 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.032476 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.038251 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029980 |
|
||
| 3 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | -0.028396 |
|
||
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198287
|
||
|
||
|
||
Printed all double excitations greater than 0.026117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9995 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0076 % / 2.9929 %
|
||
|
||
||T1||/||T2|| : 5.6858
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.779398 |
|
||
| 3 1 | 2 2 | 26 | | 0.471438 |
|
||
| 3 1 | 4 2 | 28 | | -0.336107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.066590 |
|
||
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.038442 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.050694 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047886 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.056476 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036910 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.059514 |
|
||
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.037641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.196977
|
||
|
||
|
||
Printed all double excitations greater than 0.034644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1634 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0003 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0073 % / 2.9924 %
|
||
|
||
||T1||/||T2|| : 5.6866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 26 | | -0.297734 |
|
||
| 3 1 | 3 2 | 27 | | 0.918961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.075862 |
|
||
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.039778 |
|
||
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.054985 |
|
||
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.049359 |
|
||
| 3 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | -0.056850 |
|
||
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.034759 |
|
||
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.060369 |
|
||
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.035367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.196977
|
||
|
||
|
||
Printed all double excitations greater than 0.034639
|
||
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= 0.211648
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.104928 2.855231
|
||
2 0.211652 5.759332
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.286032495282353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2948 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0113 % / 1.6940 %
|
||
|
||
||T1||/||T2|| : 7.5923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | -0.581221 |
|
||
| 3 1 | 2 2 | 26 | | 0.669046 |
|
||
| 3 1 | 3 2 | 27 | | 0.230592 |
|
||
| 3 1 | 4 2 | 28 | | -0.344657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038207 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.026720 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029456 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.029764 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.032475 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.038251 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029980 |
|
||
| 3 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | -0.028396 |
|
||
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198287
|
||
|
||
|
||
Printed all double excitations greater than 0.026117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9995 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0076 % / 2.9929 %
|
||
|
||
||T1||/||T2|| : 5.6858
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.779402 |
|
||
| 3 1 | 2 2 | 26 | | 0.471433 |
|
||
| 3 1 | 4 2 | 28 | | -0.336105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.066591 |
|
||
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.038442 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.050695 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047886 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.056476 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036910 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.059514 |
|
||
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.037641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.196977
|
||
|
||
|
||
Printed all double excitations greater than 0.034644
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.104928
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.104932 2.855358
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.392751549906832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2948 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0113 % / 1.6940 %
|
||
|
||
||T1||/||T2|| : 7.5923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | -0.581221 |
|
||
| 3 1 | 2 2 | 26 | | 0.669046 |
|
||
| 3 1 | 3 2 | 27 | | 0.230592 |
|
||
| 3 1 | 4 2 | 28 | | -0.344657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038207 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.026720 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029456 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.029764 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.032475 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.038251 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029980 |
|
||
| 3 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | -0.028396 |
|
||
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198287
|
||
|
||
|
||
Printed all double excitations greater than 0.026117
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4262
|
||
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= 0.521342
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2646365802 7.2011276610
|
||
2 0.4007655944 10.9053865682
|
||
3 0.5176554037 14.0861200781
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.233047463708313
|
||
@@ 4 2 -7.096918449522436
|
||
@@ 4 3 -6.980028640263646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2011 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.2616 %
|
||
|
||
Double Excitation Contribution : 12.7384 %
|
||
|
||
||T1||/||T2|| : 2.6173
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.921097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.143688 |
|
||
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.086408 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.103172 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.107337 |
|
||
| 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | 0.115292 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.077087 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.121945 |
|
||
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.078085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.186828
|
||
|
||
Printed all double excitations greater than 0.071382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.6039 %
|
||
|
||
Double Excitation Contribution : 94.3961 %
|
||
|
||
||T1||/||T2|| : 0.2437
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | -0.106925 |
|
||
| 4 1 | 2 2 | 13 | | 0.122861 |
|
||
| 4 1 | 3 2 | 14 | | 0.157955 |
|
||
| 4 1 | 4 2 | 15 | | -0.055728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.208185 |
|
||
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.300287 |
|
||
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.215958 |
|
||
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.300287 |
|
||
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.407250 |
|
||
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.266267 |
|
||
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.215958 |
|
||
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.266267 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8241
|
||
|
||
Printed all single excitations greater than 0.047345
|
||
|
||
Printed all double excitations greater than 0.194315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.8011 %
|
||
|
||
Double Excitation Contribution : 34.1989 %
|
||
|
||
||T1||/||T2|| : 1.3871
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | -0.699030 |
|
||
| 4 1 | 3 2 | 14 | | -0.378904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.229756 |
|
||
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.190608 |
|
||
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.137033 |
|
||
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.190606 |
|
||
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.137032 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.121370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9000
|
||
|
||
Printed all single excitations greater than 0.162236
|
||
|
||
Printed all double excitations greater than 0.116960
|
||
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= 0.517655
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.264637 7.201151
|
||
2 0.400775 10.905640
|
||
3 0.517658 14.086204
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -6.980025559085677
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2012 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.2617 %
|
||
|
||
Double Excitation Contribution : 12.7383 %
|
||
|
||
||T1||/||T2|| : 2.6173
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.921098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.143688 |
|
||
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.086408 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.103172 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.107338 |
|
||
| 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | 0.115292 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.077087 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.121946 |
|
||
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.078085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.186828
|
||
|
||
Printed all double excitations greater than 0.071381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.6044 %
|
||
|
||
Double Excitation Contribution : 94.3956 %
|
||
|
||
||T1||/||T2|| : 0.2437
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | -0.106924 |
|
||
| 4 1 | 2 2 | 13 | | 0.122874 |
|
||
| 4 1 | 3 2 | 14 | | 0.157962 |
|
||
| 4 1 | 4 2 | 15 | | -0.055730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.208181 |
|
||
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.300284 |
|
||
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.215956 |
|
||
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.300284 |
|
||
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.407250 |
|
||
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.266268 |
|
||
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.215956 |
|
||
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.266268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8241
|
||
|
||
Printed all single excitations greater than 0.047347
|
||
|
||
Printed all double excitations greater than 0.194315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.8005 %
|
||
|
||
Double Excitation Contribution : 34.1995 %
|
||
|
||
||T1||/||T2|| : 1.3871
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | -0.699028 |
|
||
| 4 1 | 3 2 | 14 | | -0.378901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.229759 |
|
||
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.190613 |
|
||
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.137037 |
|
||
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.190611 |
|
||
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.137035 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.121371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9000
|
||
|
||
Printed all single excitations greater than 0.162235
|
||
|
||
Printed all double excitations greater than 0.116961
|
||
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= 0.400775
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.264664 7.201870
|
||
2 0.401062 10.913456
|
||
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= 0.401062
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.264664 7.201868
|
||
2 0.401061 10.913438
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.096622582719391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.2724 %
|
||
|
||
Double Excitation Contribution : 12.7276 %
|
||
|
||
||T1||/||T2|| : 2.6186
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.921159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.143616 |
|
||
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.086375 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.103131 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.107306 |
|
||
| 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | 0.115265 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.077070 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.121929 |
|
||
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.078082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.186839
|
||
|
||
Printed all double excitations greater than 0.071352
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9134 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.6239 %
|
||
|
||
Double Excitation Contribution : 94.3761 %
|
||
|
||
||T1||/||T2|| : 0.2441
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | -0.106888 |
|
||
| 4 1 | 2 2 | 13 | | 0.123172 |
|
||
| 4 1 | 3 2 | 14 | | 0.158336 |
|
||
| 4 1 | 4 2 | 15 | | -0.055798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.208108 |
|
||
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.300199 |
|
||
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.215904 |
|
||
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.300199 |
|
||
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.407169 |
|
||
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.266227 |
|
||
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.215904 |
|
||
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.266227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8241
|
||
|
||
Printed all single excitations greater than 0.047429
|
||
|
||
Printed all double excitations greater than 0.194295
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.264664
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.264693 7.202674
|
||
|
||
Converged root to diff. -0.000030 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.232990650488268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2027 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.2862 %
|
||
|
||
Double Excitation Contribution : 12.7138 %
|
||
|
||
||T1||/||T2|| : 2.6202
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.921232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.143494 |
|
||
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.086331 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.103037 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.107272 |
|
||
| 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | 0.115182 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.077043 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.121892 |
|
||
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.078052 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.186854
|
||
|
||
Printed all double excitations greater than 0.071313
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 8502
|
||
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= 0.517948
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2654896640 7.2243412504
|
||
2 0.3928201862 10.6891810108
|
||
3 0.5166675998 14.0592405680
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.232194379971096
|
||
@@ 4 2 -7.104863857800943
|
||
@@ 4 3 -6.981016444115201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9218 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0070 % / 3.0712 %
|
||
|
||
||T1||/||T2|| : 5.6113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.971158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.076255 |
|
||
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.045251 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.055160 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.055756 |
|
||
| 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | -0.061547 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.040484 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.064612 |
|
||
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.041328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.196898
|
||
|
||
|
||
Printed all double excitations greater than 0.035090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0199 % / 99.9801 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 25 25 | (-) 1177 | -0.213754 |
|
||
| 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.311069 |
|
||
| 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | -0.225292 |
|
||
| 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | 0.311069 |
|
||
| 3 2 1 1 | 2 2 2 2 | 26 26 | (-) 1226 | -0.428490 |
|
||
| 3 2 1 1 | 4 2 2 2 | 28 26 | (-) 1228 | 0.285040 |
|
||
| 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | -0.225292 |
|
||
| 3 2 1 1 | 2 4 2 2 | 26 28 | (-) 1322 | 0.285041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8288
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7972 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0089 % / 4.1939 %
|
||
|
||
||T1||/||T2|| : 4.7743
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | -0.860788 |
|
||
| 4 1 | 3 2 | 14 | | -0.433743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.048510 |
|
||
| 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | -0.046255 |
|
||
| 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | -0.048510 |
|
||
| 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | 0.046254 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.061656 |
|
||
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.044800 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.045494 |
|
||
| 4 1 1 1 | 6 7 1 2 | 6 51 | (-) 3410 | 0.048877 |
|
||
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.049462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.195752
|
||
|
||
|
||
Printed all double excitations greater than 0.041002
|
||
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= 0.516668
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265490 7.224344
|
||
2 0.392824 10.689275
|
||
3 0.516668 14.059244
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -6.981016323859735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9218 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0070 % / 3.0712 %
|
||
|
||
||T1||/||T2|| : 5.6113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.971158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.076255 |
|
||
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.045251 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.055160 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.055756 |
|
||
| 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | -0.061547 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.040484 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.064612 |
|
||
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.041328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.196898
|
||
|
||
|
||
Printed all double excitations greater than 0.035090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6893 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0199 % / 99.9801 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 25 25 | (-) 1177 | -0.213754 |
|
||
| 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.311069 |
|
||
| 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | -0.225292 |
|
||
| 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | 0.311069 |
|
||
| 3 2 1 1 | 2 2 2 2 | 26 26 | (-) 1226 | -0.428490 |
|
||
| 3 2 1 1 | 4 2 2 2 | 28 26 | (-) 1228 | 0.285040 |
|
||
| 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | -0.225292 |
|
||
| 3 2 1 1 | 2 4 2 2 | 26 28 | (-) 1322 | 0.285041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8288
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7972 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0089 % / 4.1939 %
|
||
|
||
||T1||/||T2|| : 4.7743
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | -0.860788 |
|
||
| 4 1 | 3 2 | 14 | | -0.433743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.048510 |
|
||
| 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | -0.046255 |
|
||
| 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | -0.048510 |
|
||
| 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | 0.046254 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.061656 |
|
||
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.044800 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.045494 |
|
||
| 4 1 1 1 | 6 7 1 2 | 6 51 | (-) 3410 | 0.048877 |
|
||
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.049462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.195752
|
||
|
||
|
||
Printed all double excitations greater than 0.041002
|
||
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= 0.392824
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265498 7.224576
|
||
2 0.393149 10.698124
|
||
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= 0.393149
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265498 7.224575
|
||
2 0.393148 10.698101
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.104536058746532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9218 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0070 % / 3.0712 %
|
||
|
||
||T1||/||T2|| : 5.6113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.971158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.076255 |
|
||
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.045251 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.055160 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.055756 |
|
||
| 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | -0.061547 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.040484 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.064612 |
|
||
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.041328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.196898
|
||
|
||
|
||
Printed all double excitations greater than 0.035090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0200 % / 99.9800 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 25 25 | (-) 1177 | -0.213707 |
|
||
| 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.311023 |
|
||
| 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | -0.225250 |
|
||
| 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | 0.311023 |
|
||
| 3 2 1 1 | 2 2 2 2 | 26 26 | (-) 1226 | -0.428480 |
|
||
| 3 2 1 1 | 4 2 2 2 | 28 26 | (-) 1228 | 0.285029 |
|
||
| 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | -0.225250 |
|
||
| 3 2 1 1 | 2 4 2 2 | 26 28 | (-) 1322 | 0.285029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8287
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.265498
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265530 7.225438
|
||
|
||
Converged root to diff. -0.000032 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.232154091125052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9265 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0070 % / 3.0665 %
|
||
|
||
||T1||/||T2|| : 5.6157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.971182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.076154 |
|
||
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.045209 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.055093 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.055716 |
|
||
| 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | -0.061493 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.040461 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.064585 |
|
||
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.041312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.196902
|
||
|
||
|
||
Printed all double excitations greater than 0.035063
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.4137477465
|
||
Total MP2 energy: -7.4827733733
|
||
Total CC2 energy: -7.4829936468
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.0855228 | 2.32719 | 18770.091 | 97.02 |
|
||
| ^1A1 | 2 | 0.2037599 | 5.54459 | 44720.127 | 95.15 |
|
||
| ^1A1 | 3 | 0.2122523 | 5.77568 | 46583.991 | 95.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0612834 | 1.66761 | 13450.144 | 99.59 |
|
||
| ^3A1 | 2 | 0.1880496 | 5.11709 | 41272.122 | 99.17 |
|
||
| ^3A1 | 3 | 0.2054794 | 5.59138 | 45097.523 | 98.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1408763 | 3.83344 | 30918.780 | 95.56 |
|
||
| ^1B1 | 2 | 0.2251943 | 6.12785 | 49424.440 | 95.05 |
|
||
| ^1B1 | 3 | 0.2809747 | 7.64571 | 61666.822 | 95.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1067569 | 2.90500 | 23430.423 | 99.57 |
|
||
| ^3B1 | 2 | 0.2175111 | 5.91878 | 47738.169 | 98.76 |
|
||
| ^3B1 | 3 | 0.2716212 | 7.39119 | 59613.966 | 99.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1408763 | 3.83344 | 30918.780 | 95.56 |
|
||
| ^1B2 | 2 | 0.2251943 | 6.12785 | 49424.440 | 95.05 |
|
||
| ^1B2 | 3 | 0.2809747 | 7.64571 | 61666.822 | 95.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1067569 | 2.90500 | 23430.423 | 99.57 |
|
||
| ^3B2 | 2 | 0.2175111 | 5.91878 | 47738.169 | 98.76 |
|
||
| ^3B2 | 3 | 0.2716212 | 7.39119 | 59613.966 | 99.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.2737559 | 7.44928 | 60082.475 | 94.90 |
|
||
| ^1A2 | 2 | 0.5250909 | 14.28845 | 115244.121 | 94.21 |
|
||
| ^1A2 | 3 | 0.5536435 | 15.06541 | 121510.707 | 94.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.2748317 | 7.47855 | 60318.595 | 99.04 |
|
||
| ^3A2 | 2 | 0.5256791 | 14.30446 | 115373.224 | 99.11 |
|
||
| ^3A2 | 3 | 0.5526823 | 15.03925 | 121299.737 | 99.16 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.3974708207
|
||
2 ^1A1 -7.2792337536
|
||
3 ^1A1 -7.2707413650
|
||
1 ^3A1 -7.4217102827
|
||
2 ^3A1 -7.2949440197
|
||
3 ^3A1 -7.2775142111
|
||
1 ^1B1 -7.3421173167
|
||
2 ^1B1 -7.2577993269
|
||
3 ^1B1 -7.2020189291
|
||
1 ^3B1 -7.3762367831
|
||
2 ^3B1 -7.2654825435
|
||
3 ^3B1 -7.2113724309
|
||
1 ^1B2 -7.3421173167
|
||
2 ^1B2 -7.2577993269
|
||
3 ^1B2 -7.2020189291
|
||
1 ^3B2 -7.3762367831
|
||
2 ^3B2 -7.2654825435
|
||
3 ^3B2 -7.2113724309
|
||
1 ^1A2 -7.2092377456
|
||
2 ^1A2 -6.9579027889
|
||
3 ^1A2 -6.9293501226
|
||
1 ^3A2 -7.2081619016
|
||
2 ^3A2 -6.9573145533
|
||
3 ^3A2 -6.9303113750
|
||
|
||
|
||
Total SCF energy: -7.4137477465
|
||
Total RSTAR energy: -7.4829936468
|
||
Total CCSD energy: -7.4971193827
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.0796305 | 2.16686 | 17476.868 | 90.84 |
|
||
| ^1A1 | 2 | 0.1980159 | 5.38829 | 43459.467 | 89.18 |
|
||
| ^1A1 | 3 | 0.2064344 | 5.61737 | 45307.115 | 89.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0623876 | 1.69765 | 13692.491 | 99.00 |
|
||
| ^3A1 | 2 | 0.1838165 | 5.00190 | 40343.065 | 97.61 |
|
||
| ^3A1 | 3 | 0.2006799 | 5.46078 | 44044.142 | 97.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1326499 | 3.60959 | 29113.293 | 88.36 |
|
||
| ^1B1 | 2 | 0.2200831 | 5.98877 | 48302.653 | 89.15 |
|
||
| ^1B1 | 3 | 0.2722652 | 7.40871 | 59755.312 | 88.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1054463 | 2.86934 | 23142.778 | 98.41 |
|
||
| ^3B1 | 2 | 0.2127258 | 5.78856 | 46687.913 | 97.17 |
|
||
| ^3B1 | 3 | 0.2643108 | 7.19226 | 58009.512 | 97.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1326499 | 3.60959 | 29113.293 | 88.36 |
|
||
| ^1B2 | 2 | 0.2200831 | 5.98877 | 48302.653 | 89.15 |
|
||
| ^1B2 | 3 | 0.2722652 | 7.40871 | 59755.312 | 88.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1054463 | 2.86934 | 23142.778 | 98.41 |
|
||
| ^3B2 | 2 | 0.2127258 | 5.78856 | 46687.913 | 97.17 |
|
||
| ^3B2 | 3 | 0.2643108 | 7.19226 | 58009.512 | 97.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.2659381 | 7.23654 | 58366.662 | 87.97 |
|
||
| ^1A2 | 2 | 0.4136885 | 11.25704 | 90794.122 | 6.76 |
|
||
| ^1A2 | 3 | 0.5213416 | 14.18643 | 114421.262 | 73.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.2666096 | 7.25482 | 58514.046 | 97.11 |
|
||
| ^3A2 | 2 | 0.4067622 | 11.06856 | 89273.981 | 0.00 |
|
||
| ^3A2 | 3 | 0.5179479 | 14.09408 | 113676.418 | 96.94 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.4174889110
|
||
2 ^1A1 -7.2991034805
|
||
3 ^1A1 -7.2906849737
|
||
1 ^3A1 -7.4347318050
|
||
2 ^3A1 -7.3133028517
|
||
3 ^3A1 -7.2964395034
|
||
1 ^1B1 -7.3644694596
|
||
2 ^1B1 -7.2770362994
|
||
3 ^1B1 -7.2248541453
|
||
1 ^3B1 -7.3916731274
|
||
2 ^3B1 -7.2843935976
|
||
3 ^3B1 -7.2328085968
|
||
1 ^1B2 -7.3644694596
|
||
2 ^1B2 -7.2770362994
|
||
3 ^1B2 -7.2248541453
|
||
1 ^3B2 -7.3916731274
|
||
2 ^3B2 -7.2843935976
|
||
3 ^3B2 -7.2328085968
|
||
1 ^1A2 -7.2311812986
|
||
2 ^1A2 -7.0834309181
|
||
3 ^1A2 -6.9757777491
|
||
1 ^3A2 -7.2305097702
|
||
2 ^3A2 -7.0903571906
|
||
3 ^3A2 -6.9791715074
|
||
|
||
|
||
Total SCF energy: -7.4137477465
|
||
Total RSTAR energy: -7.4971193827
|
||
Total CC3 energy: -7.4976840440
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.0785191 | 2.13661 | 17232.955 | 90.17 |
|
||
| ^1A1 | 2 | 0.1967883 | 5.35488 | 43190.040 | 88.57 |
|
||
| ^1A1 | 3 | 0.2052429 | 5.58494 | 45045.612 | 89.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0622989 | 1.69524 | 13673.025 | 98.95 |
|
||
| ^3A1 | 2 | 0.1829056 | 4.97711 | 40143.130 | 97.45 |
|
||
| ^3A1 | 3 | 0.1996129 | 5.43174 | 43809.971 | 96.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1313637 | 3.57459 | 28831.001 | 87.64 |
|
||
| ^1B1 | 2 | 0.2189271 | 5.95731 | 48048.953 | 88.51 |
|
||
| ^1B1 | 3 | 0.2710140 | 7.37467 | 59480.699 | 87.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1049325 | 2.85536 | 23030.020 | 98.29 |
|
||
| ^3B1 | 2 | 0.2116515 | 5.75933 | 46452.145 | 97.00 |
|
||
| ^3B1 | 3 | 0.2632514 | 7.16343 | 57776.996 | 97.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1313637 | 3.57459 | 28831.001 | 87.64 |
|
||
| ^1B2 | 2 | 0.2189271 | 5.95731 | 48048.953 | 88.51 |
|
||
| ^1B2 | 3 | 0.2710140 | 7.37467 | 59480.699 | 87.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1049325 | 2.85536 | 23030.020 | 98.29 |
|
||
| ^3B2 | 2 | 0.2116515 | 5.75933 | 46452.145 | 97.00 |
|
||
| ^3B2 | 3 | 0.2632514 | 7.16343 | 57776.996 | 97.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.2646934 | 7.20267 | 58093.484 | 87.29 |
|
||
| ^1A2 | 2 | 0.4010615 | 10.91344 | 88022.816 | 5.62 |
|
||
| ^1A2 | 3 | 0.5176585 | 14.08620 | 113612.904 | 65.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.2655300 | 7.22544 | 58277.088 | 96.93 |
|
||
| ^3A2 | 2 | 0.3931480 | 10.69810 | 86286.008 | 0.00 |
|
||
| ^3A2 | 3 | 0.5166677 | 14.05924 | 113395.456 | 95.80 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.4191649250
|
||
2 ^1A1 -7.3008957387
|
||
3 ^1A1 -7.2924411339
|
||
1 ^3A1 -7.4353851559
|
||
2 ^3A1 -7.3147784847
|
||
3 ^3A1 -7.2980711283
|
||
1 ^1B1 -7.3663203344
|
||
2 ^1B1 -7.2787569026
|
||
3 ^1B1 -7.2266700372
|
||
1 ^3B1 -7.3927515499
|
||
2 ^3B1 -7.2860324953
|
||
3 ^3B1 -7.2344326765
|
||
1 ^1B2 -7.3663203344
|
||
2 ^1B2 -7.2787569026
|
||
3 ^1B2 -7.2266700372
|
||
1 ^3B2 -7.3927515499
|
||
2 ^3B2 -7.2860324953
|
||
3 ^3B2 -7.2344326765
|
||
1 ^1A2 -7.2329906505
|
||
2 ^1A2 -7.0966225827
|
||
3 ^1A2 -6.9800255591
|
||
1 ^3A2 -7.2321540911
|
||
2 ^3A2 -7.1045360587
|
||
3 ^3A2 -6.9810163239
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 3935.389 1000.988
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 18 07:37:59 2020
|
||
Host name : nazare095.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 1 hour 5 minutes 39 seconds
|
||
Total wall time used in DALTON: 16 minutes 42 seconds
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 18 07:37:59 2020
|
||
Host name : nazare095.cluster
|