loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
00a7f19813
BSE-PES/Data/diatomics/LIH/QZ-FC/lih_lih-21.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

8824 lines
381 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** 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 07:26:54 2020
Host name : nazare106
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*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 2.100
*******************************************************************
*********** 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 -0.26376836 Isotope 1
1 : 0.00000000 0.00000000 1.83623164 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 -0.2637683625
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.8362316375
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 : 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.088264 0.000000 1.000000 0.000000
IC 1.088264 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 464390.20 MHz ( 15.490390 cm-1)
@ Nuclear repulsion energy : 1.428571428571 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 1.04492655 2.65593820 8.85925623
Time used in DERHAM is 0.11 seconds
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 2.19 seconds
Total CPU time used in HERMIT: 2.49 seconds
Total wall time used in HERMIT: 0.64 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
-2.507868 -0.567585 -0.162624 -0.065923
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 07:26:55 2020
Host name : nazare106
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
-Implicit frozen core calculation
-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 0.79 seconds
WALL time used in FORMSUP is 0.27 seconds
@ 1 -7.89801709100 7.89D-01 -7.90D+00 2 0 0 0
Virial theorem: -V/T = 1.930068
@ MULPOP Li 0.58; H -0.58;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.92817654981 1.48D-01 -3.02D-02 2 0 0 0
Virial theorem: -V/T = 1.954802
@ MULPOP Li 0.36; H -0.36;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.93095129014 3.44D-02 -2.77D-03 2 0 0 0
Virial theorem: -V/T = 1.958105
@ MULPOP Li 0.32; H -0.32;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.93129732006 9.25D-03 -3.46D-04 2 0 0 0
Virial theorem: -V/T = 1.958651
@ MULPOP Li 0.32; H -0.32;
-----------------------------------------------------------------------------
@ 5 -7.93134202982 2.06D-03 -4.47D-05 2 0 0 0
Virial theorem: -V/T = 1.958762
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 6 -7.93134468855 3.36D-04 -2.66D-06 2 0 0 0
Virial theorem: -V/T = 1.958806
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 7 -7.93134474874 3.10D-05 -6.02D-08 2 0 0 0
Virial theorem: -V/T = 1.958817
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 8 -7.93134474906 3.20D-06 -3.19D-10 2 0 0 0
Virial theorem: -V/T = 1.958817
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 9 -7.93134474906 4.50D-07 -3.58D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.931344749063 4.50D-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 -2.41906183 -0.32161520 0.00099336 0.05029789 0.05976733
0.14721080 0.17116915 0.18173800 0.20176945 0.35292735
0.38884164 0.43738136 0.46343759 0.49697667 0.51148257
0.67297721 0.79760049 0.89425180 0.99288128 1.00383588
1.09618813 1.22821362
2 B1 0.03149727 0.10483351 0.17818696 0.28614115 0.45792505
0.49469127 0.49531730 0.66493715 0.99539083 1.13219807
1.25329257 1.26502729 1.35937175 1.46040125 1.56679906
1.97132217 2.57832635 3.45540770 4.34048919 5.15844563
3 B2 0.03149727 0.10483351 0.17818696 0.28614115 0.45792505
0.49469127 0.49531730 0.66493715 0.99539083 1.13219807
1.25329257 1.26502729 1.35937175 1.46040125 1.56679906
1.97132217 2.57832635 3.45540770 4.34048919 5.15844563
4 A2 0.17116915 0.46343759 0.51148257 1.00383588 1.22821362
1.25264164 1.35207136 1.98704386 2.92876521 6.36056153
8.80318864
E(LUMO) : 0.00099336 au (symmetry 1)
- E(HOMO) : -0.32161520 au (symmetry 1)
------------------------------------------
gap : 0.32260856 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.267 0.391
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.931344749063
@ Nuclear repulsion: 1.428571428571
@ Electronic energy: -9.359916177634
@ Final gradient norm: 0.000000449900
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare106
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 0.9978 -0.0156 0.0090 0.0349 0.0432 0.0429 -0.0000
2 Li :s 0.0077 0.2604 0.0752 0.0117 -0.0284 0.1195 -0.0000
3 Li :s -0.0013 0.0491 11.0285 20.1395 32.1158 33.1906 -0.0000
4 Li :s -0.0335 0.3574 -18.6634 -40.1396 -52.6684 -61.1227 0.0000
5 Li :s 0.0013 0.0118 2.6464 4.4586 5.0418 4.2135 -0.0000
6 Li :pz -0.0179 0.1149 -0.0392 -0.0043 0.0424 0.0184 -0.0000
7 Li :pz -0.0270 0.1013 0.2978 -2.1791 2.0731 -3.7534 0.0000
8 Li :pz -0.0010 0.0486 0.1223 -1.1785 1.7697 -1.1308 0.0000
9 Li :pz 0.0002 0.0030 -0.5549 1.2408 -1.1450 0.6272 -0.0000
10 Li :dxx 0.0004 -0.0022 -0.0341 0.0078 -0.0836 -0.1388 -0.4107
11 Li :dyy 0.0004 -0.0022 -0.0341 0.0078 -0.0836 -0.1388 0.4107
12 Li :dzz -0.0066 0.0121 0.0238 -0.3019 0.1277 -0.3076 0.0000
13 Li :dxx 0.0002 -0.0139 0.1183 0.3540 0.0995 1.5074 1.8424
14 Li :dyy 0.0002 -0.0139 0.1183 0.3540 0.0995 1.5074 -1.8424
15 Li :dzz 0.0049 -0.0053 -0.0057 0.7408 0.0152 -0.0265 -0.0000
16 Li :dxx 0.0049 -0.0313 2.0143 4.4810 5.7425 6.7381 -0.9109
17 Li :dyy 0.0049 -0.0313 2.0143 4.4810 5.7425 6.7381 0.9109
18 Li :dzz 0.0045 -0.0258 2.1421 4.1620 5.9493 8.0890 -0.0000
19 Li :fxxz 0.0015 0.0036 -0.0113 0.0926 -0.0703 0.2264 -0.0141
20 Li :fyyz 0.0015 0.0036 -0.0113 0.0926 -0.0703 0.2264 0.0141
21 Li :fzzz -0.0009 0.0083 -0.0039 0.0215 -0.0123 0.0281 -0.0000
22 Li :fxxz 0.0021 -0.0004 -0.0352 0.2175 -0.2032 0.5106 0.0409
23 Li :fyyz 0.0021 -0.0004 -0.0352 0.2175 -0.2032 0.5106 -0.0409
24 Li :fzzz 0.0020 0.0007 -0.0189 0.1678 -0.1393 0.4996 -0.0000
25 Li :g500 0.0004 0.0003 -0.0074 0.0010 -0.0119 -0.0599 -0.1401
26 Li :g500 0.0007 0.0006 -0.0147 0.0020 -0.0238 -0.1198 0.0000
27 Li :g500 -0.0001 0.0007 -0.0008 -0.0495 0.0033 -0.0422 -0.1407
28 Li :g500 0.0004 0.0003 -0.0074 0.0010 -0.0119 -0.0599 0.1401
29 Li :g500 -0.0001 0.0007 -0.0008 -0.0495 0.0033 -0.0422 0.1407
30 Li :g500 -0.0008 0.0014 0.0087 -0.0630 0.0275 -0.0086 0.0000
31 H :s 0.0457 0.8544 -0.1196 -0.0964 0.1160 0.1501 -0.0000
32 H :s -0.0037 -0.0318 0.0155 -0.0363 0.0405 -0.0373 -0.0000
33 H :s 0.0200 -0.1594 -0.2284 1.6207 -1.4751 3.5652 -0.0000
34 H :s -0.0130 -0.0105 -0.4193 1.0859 -1.5040 -2.4341 0.0000
35 H :pz -0.0011 0.0018 0.0106 -0.0014 0.0199 0.0994 -0.0000
36 H :pz -0.0033 -0.0201 -0.0372 0.0016 -0.0735 -0.3915 0.0000
37 H :pz -0.0110 -0.0119 0.0703 -0.3956 0.3739 -0.7252 0.0000
41 H :dxx 0.0000 0.0014 0.0016 -0.0121 0.0104 -0.0257 0.0014
42 H :dyy 0.0000 0.0014 0.0016 -0.0121 0.0104 -0.0257 -0.0014
43 H :dzz 0.0012 0.0066 -0.0010 0.0112 -0.0064 0.0321 -0.0000
44 H :fxxz 0.0001 0.0013 0.0037 -0.0009 0.0075 0.0357 0.0000
45 H :fyyz 0.0001 0.0013 0.0037 -0.0009 0.0075 0.0357 -0.0000
46 H :fzzz -0.0001 0.0006 0.0040 -0.0013 0.0083 0.0350 -0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0695 -0.0206 0.1499 0.0881 -0.0127
2 Li :s 0.2853 -0.0769 0.1616 0.3380 -0.2049
3 Li :s 55.9351 -23.0509 42.4322 -48.1742 38.8261
4 Li :s -95.7757 21.5332 -74.1908 88.4607 -62.0565
5 Li :s 6.3376 -0.9775 3.1360 -4.5658 2.9747
6 Li :pz -0.0272 0.1004 0.0751 0.0122 0.0131
7 Li :pz 1.0130 -6.0013 -12.6757 -2.6470 4.3375
8 Li :pz -0.0143 -4.9275 1.9114 1.9338 0.9836
9 Li :pz -0.0717 1.3128 -0.0445 -0.2913 -0.2810
10 Li :dxx 0.0395 0.1645 0.2320 0.1002 0.4818
11 Li :dyy 0.0395 0.1645 0.2320 0.1002 0.4818
12 Li :dzz -0.0493 -0.4446 -2.6638 -1.5671 -0.1096
13 Li :dxx -0.4039 0.0480 2.1557 0.1323 -3.0316
14 Li :dyy -0.4039 0.0480 2.1557 0.1323 -3.0316
15 Li :dzz 0.8869 0.6245 5.8324 5.3454 2.2388
16 Li :dxx 11.3131 -2.3832 9.6242 -10.6116 8.1586
17 Li :dyy 11.3131 -2.3832 9.6242 -10.6116 8.1586
18 Li :dzz 10.3139 -4.1832 11.9747 -10.2978 6.8812
19 Li :fxxz -0.0749 0.1755 0.8676 0.1960 -0.2189
20 Li :fyyz -0.0749 0.1755 0.8676 0.1960 -0.2189
21 Li :fzzz 0.0069 0.0726 -0.0019 -0.0465 -0.0128
22 Li :fxxz -0.2212 0.5026 2.0958 0.6162 -0.5215
23 Li :fyyz -0.2212 0.5026 2.0958 0.6162 -0.5215
24 Li :fzzz -0.2166 0.2344 2.2157 0.6303 -0.5560
25 Li :g500 0.0370 0.0328 0.0192 0.0237 0.1950
26 Li :g500 0.0740 0.0656 0.0385 0.0474 0.3900
27 Li :g500 -0.0076 -0.0380 -0.4188 -0.4020 0.0366
28 Li :g500 0.0370 0.0328 0.0192 0.0237 0.1950
29 Li :g500 -0.0076 -0.0380 -0.4188 -0.4020 0.0366
30 Li :g500 -0.0328 -0.1002 -0.5500 -0.4598 -0.1304
31 H :s 0.0144 0.2866 -0.1978 0.2429 0.2447
32 H :s 0.0162 -0.1505 -0.1842 -0.1143 0.0123
33 H :s -1.4284 3.5644 15.0312 4.4146 -3.5847
34 H :s 1.8740 9.6942 -21.3388 -10.4019 0.5368
35 H :pz -0.0296 -0.0944 0.2640 -0.0166 -0.0930
36 H :pz 0.1132 0.3368 -1.0567 0.0409 0.3736
37 H :pz 0.2497 -1.0721 -2.9269 -0.8281 0.7688
40 H :dzz 0.0008 -0.0015 -0.0109 0.0007 0.0042
41 H :dxx 0.0088 -0.0300 -0.0894 -0.0235 0.0203
42 H :dyy 0.0088 -0.0300 -0.0894 -0.0235 0.0203
43 H :dzz -0.0049 0.0238 0.0802 -0.0010 -0.0290
44 H :fxxz -0.0107 -0.0345 0.0968 -0.0041 -0.0329
45 H :fyyz -0.0107 -0.0345 0.0968 -0.0041 -0.0329
46 H :fzzz -0.0101 -0.0367 0.0923 -0.0076 -0.0335
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0171 -0.0674 -0.0250 0.1022 -0.0137 0.0000 0.0397
2 Li :px 0.1596 0.2528 0.0000 1.5261 0.0463 -0.0000 0.4139
3 Li :px -0.5194 -2.1485 -0.3045 -2.8164 0.1270 0.0000 0.0905
4 Li :px 1.2586 1.3089 0.1210 0.9671 -0.0351 0.0000 -0.0289
5 Li :dxz -0.0868 0.0937 -0.8088 0.0397 1.5705 -0.0000 -0.9877
6 Li :dxz 0.3556 -0.4788 3.6501 -0.4625 -7.0751 0.0000 4.9413
7 Li :dxz -0.1756 0.3305 -1.7763 0.0603 1.5092 -0.0000 -1.0015
8 Li :fxxx -0.0078 -0.0259 0.0028 -0.0647 0.0471 0.0826 0.0662
9 Li :fxyy -0.0078 -0.0259 0.0028 -0.0647 0.0471 -0.2477 0.0662
10 Li :fxzz -0.0151 -0.0389 -0.0258 -0.1154 -0.0991 -0.0000 -0.1550
11 Li :fxxx 0.0255 0.0729 -0.0138 0.2067 -0.1554 -0.2634 -0.2300
12 Li :fxyy 0.0255 0.0729 -0.0138 0.2067 -0.1554 0.7902 -0.2300
13 Li :fxzz 0.0281 0.0621 0.0832 0.2416 0.5621 0.0000 0.6871
14 Li :g500 -0.0275 0.0375 -0.2750 0.0323 0.5579 0.0067 -0.3336
15 Li :g500 -0.0275 0.0375 -0.2750 0.0323 0.5579 -0.0202 -0.3336
16 Li :g500 -0.0298 0.0316 -0.2743 0.0189 0.5749 -0.0000 -0.3183
17 H :px -0.0059 -0.0051 -0.0508 -0.0314 -0.1862 -0.0000 -0.3431
18 H :px 0.0241 0.0111 0.1775 0.1289 0.6966 0.0000 1.3112
19 H :px 0.0170 0.0362 -0.0918 0.0883 -0.5525 0.0000 -0.8242
21 H :dxz -0.0024 -0.0059 0.0010 -0.0205 -0.0326 -0.0000 -0.0250
22 H :fxxx -0.0024 -0.0015 -0.0187 -0.0123 -0.0683 -0.0006 -0.1294
23 H :fxyy -0.0024 -0.0015 -0.0187 -0.0123 -0.0683 0.0019 -0.1294
24 H :fxzz -0.0026 -0.0021 -0.0193 -0.0136 -0.0667 -0.0000 -0.1276
Orbital 8 9 10
1 Li :px 0.3297 0.0376 -0.0278
2 Li :px 0.0998 -0.0272 -2.6680
3 Li :px 2.3578 0.0592 -0.0645
4 Li :px -0.6357 -0.0121 0.0121
5 Li :dxz 0.0267 3.0784 -0.8171
6 Li :dxz 0.0528 -11.6402 0.9682
7 Li :dxz 0.0203 1.4568 -0.0988
8 Li :fxxx 0.1474 0.0093 0.0041
9 Li :fxyy 0.1474 0.0093 0.0041
10 Li :fxzz 0.2624 -0.0684 -0.0467
11 Li :fxxx -0.4980 -0.0149 0.3203
12 Li :fxyy -0.4980 -0.0149 0.3203
13 Li :fxzz -0.5435 -0.0059 -0.3468
14 Li :g500 -0.0216 1.0622 -0.3305
15 Li :g500 -0.0216 1.0622 -0.3305
16 Li :g500 0.0153 1.1052 -0.2045
17 H :px 0.0802 0.1300 1.1699
18 H :px -0.2832 -0.4312 -4.3676
19 H :px -0.1642 0.1769 3.9513
20 H :dxz -0.0076 0.0025 0.0124
21 H :dxz 0.0350 -0.0431 -0.0708
22 H :fxxx 0.0289 0.0462 0.4295
23 H :fxyy 0.0289 0.0462 0.4295
24 H :fxzz 0.0327 0.0519 0.4331
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0171 -0.0674 -0.0250 0.1022 -0.0137 0.0000 0.0397
2 Li :py 0.1596 0.2528 0.0000 1.5261 0.0463 0.0000 0.4139
3 Li :py -0.5194 -2.1485 -0.3045 -2.8164 0.1270 -0.0000 0.0905
4 Li :py 1.2586 1.3089 0.1210 0.9671 -0.0351 0.0000 -0.0289
5 Li :dyz -0.0868 0.0937 -0.8088 0.0397 1.5705 -0.0000 -0.9877
6 Li :dyz 0.3556 -0.4788 3.6501 -0.4625 -7.0751 0.0000 4.9413
7 Li :dyz -0.1756 0.3305 -1.7763 0.0603 1.5092 0.0000 -1.0015
8 Li :fxxy -0.0078 -0.0259 0.0028 -0.0647 0.0471 -0.2477 0.0662
9 Li :fyyy -0.0078 -0.0259 0.0028 -0.0647 0.0471 0.0826 0.0662
10 Li :fyzz -0.0151 -0.0389 -0.0258 -0.1154 -0.0991 -0.0000 -0.1550
11 Li :fxxy 0.0255 0.0729 -0.0138 0.2067 -0.1554 0.7902 -0.2300
12 Li :fyyy 0.0255 0.0729 -0.0138 0.2067 -0.1554 -0.2634 -0.2300
13 Li :fyzz 0.0281 0.0621 0.0832 0.2416 0.5621 0.0000 0.6871
14 Li :g500 -0.0275 0.0375 -0.2750 0.0323 0.5579 -0.0202 -0.3336
15 Li :g500 -0.0275 0.0375 -0.2750 0.0323 0.5579 0.0067 -0.3336
16 Li :g500 -0.0298 0.0316 -0.2743 0.0189 0.5749 -0.0000 -0.3183
17 H :py -0.0059 -0.0051 -0.0508 -0.0314 -0.1862 -0.0000 -0.3431
18 H :py 0.0241 0.0111 0.1775 0.1289 0.6966 0.0000 1.3112
19 H :py 0.0170 0.0362 -0.0918 0.0883 -0.5525 -0.0000 -0.8242
21 H :dyz -0.0024 -0.0059 0.0010 -0.0205 -0.0326 -0.0000 -0.0250
22 H :fxxy -0.0024 -0.0015 -0.0187 -0.0123 -0.0683 0.0019 -0.1294
23 H :fyyy -0.0024 -0.0015 -0.0187 -0.0123 -0.0683 -0.0006 -0.1294
24 H :fyzz -0.0026 -0.0021 -0.0193 -0.0136 -0.0667 -0.0000 -0.1276
Orbital 8 9 10
1 Li :py 0.3297 0.0376 -0.0278
2 Li :py 0.0998 -0.0272 -2.6680
3 Li :py 2.3578 0.0592 -0.0645
4 Li :py -0.6357 -0.0121 0.0121
5 Li :dyz 0.0267 3.0784 -0.8171
6 Li :dyz 0.0528 -11.6402 0.9682
7 Li :dyz 0.0203 1.4568 -0.0988
8 Li :fxxy 0.1474 0.0093 0.0041
9 Li :fyyy 0.1474 0.0093 0.0041
10 Li :fyzz 0.2624 -0.0684 -0.0467
11 Li :fxxy -0.4980 -0.0149 0.3203
12 Li :fyyy -0.4980 -0.0149 0.3203
13 Li :fyzz -0.5435 -0.0059 -0.3468
14 Li :g500 -0.0216 1.0622 -0.3305
15 Li :g500 -0.0216 1.0622 -0.3305
16 Li :g500 0.0153 1.1052 -0.2045
17 H :py 0.0802 0.1300 1.1699
18 H :py -0.2832 -0.4312 -4.3676
19 H :py -0.1642 0.1769 3.9513
20 H :dyz -0.0076 0.0025 0.0124
21 H :dyz 0.0350 -0.0431 -0.0708
22 H :fxxy 0.0289 0.0462 0.4295
23 H :fyyy 0.0289 0.0462 0.4295
24 H :fyzz 0.0327 0.0519 0.4331
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8214 -1.6659 -0.8825 3.0824 0.0031 0.0000 0.2787
2 Li :dxy 3.6849 7.7182 4.0768 -11.4923 0.2196 -0.0000 -0.8630
3 Li :dxy -1.8219 -1.6310 -0.7925 1.4360 -0.0279 0.0000 0.0910
4 Li :fxyz -0.0282 0.1853 -0.4003 -0.1427 -0.0512 0.0000 1.6581
5 Li :fxyz 0.0818 -0.6280 1.1405 0.0812 0.1226 -0.0000 -1.0337
6 Li :g500 -0.2803 -0.5847 -0.2992 1.0740 -0.1365 0.2887 0.0687
7 Li :g500 -0.2803 -0.5847 -0.2992 1.0740 -0.1365 -0.2887 0.0687
8 Li :g500 -0.2814 -0.5645 -0.3497 1.0814 0.6827 0.0000 0.1792
9 H :dxy -0.0007 0.0019 -0.0053 0.0017 0.0300 0.0000 0.0188
10 H :dxy 0.0028 -0.0164 0.0459 0.0005 -0.2080 0.0000 -0.1264
11 H :fxyz 0.0000 0.0052 -0.0082 -0.0043 0.0112 -0.0000 0.0200
Orbital 8 9 10
1 Li :dxy -0.8162 0.4971 0.1110
2 Li :dxy 9.8917 -0.3080 0.8116
3 Li :dxy -0.9544 0.0244 -0.0716
4 Li :fxyz -0.0072 0.8706 0.2570
5 Li :fxyz -0.0033 -0.2707 -0.1642
6 Li :g500 -1.0925 -0.0215 -0.1008
7 Li :g500 -1.0925 -0.0215 -0.1008
8 Li :g500 -1.1000 0.3853 -0.0798
9 H :dxy -0.0027 0.1636 -0.0795
10 H :dxy 0.0197 -1.5617 -0.1085
11 H :fxyz 0.0087 -0.0008 1.0240
Total CPU time used in SIRIUS : 1.37 seconds
Total wall time used in SIRIUS : 0.42 seconds
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare106
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4191
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster MP2 energy : -7.9616159749154569
Iter. 1: Coupled cluster CC2 energy : -7.9616135770820682
Iter. 2: Coupled cluster CC2 energy : -7.9616731302258037
Iter. 3: Coupled cluster CC2 energy : -7.9616752313794672
Iter. 4: Coupled cluster CC2 energy : -7.9616741505048738
Iter. 5: Coupled cluster CC2 energy : -7.9616743658787046
Iter. 6: Coupled cluster CC2 energy : -7.9616744154520909
Iter. 7: Coupled cluster CC2 energy : -7.9616744070600323
CC2 energy converged to within 0.10D-07 is -7.961674407060
Final 2-norm of the CC vector function: 1.63897417D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9313447491
Total MP2 energy: -7.9616159749
Total CC2 energy: -7.9616744071
+--------------------------------------------+
! 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: 1700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1572876230 4.2800139403
2 0.2426503070 6.6028507313
3 0.2598432616 7.0706948247
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.804386784082806
@@ 1 2 -7.719024100101755
@@ 1 3 -7.701831145498201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3484 %
Double Excitation Contribution : 3.6516 %
||T1||/||T2|| : 5.1366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.822456 |
| 1 1 | 3 1 | 3 | | -0.485403 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063179 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.086353 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.060599 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.061951 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.045743 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.039441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.196314
Printed all double excitations greater than 0.038219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7505 %
Double Excitation Contribution : 4.2495 %
||T1||/||T2|| : 4.7468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.198082 |
| 1 1 | 2 1 | 2 | | 0.897841 |
| 1 1 | 6 1 | 6 | | -0.214492 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081165 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.059057 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.044723 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.077849 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.084997 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.062085 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.044341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.195704
Printed all double excitations greater than 0.041229
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0385 %
Double Excitation Contribution : 3.9615 %
||T1||/||T2|| : 4.9237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.490729 |
| 1 1 | 2 1 | 2 | | -0.278960 |
| 1 1 | 3 1 | 3 | | 0.754492 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050170 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.048696 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.040595 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.041661 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.062143 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.051348 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.062607 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.070255 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.046170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.195998
Printed all double excitations greater than 0.039807
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3356
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1390067659 3.7825665152
2 0.2263110195 6.1582361013
3 0.2552756817 6.9464046536
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.822667641142858
@@ 1 2 -7.735363387604835
@@ 1 3 -7.706398725381933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5072 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4928 %
||T1||/||T2|| : 14.2098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.779881 |
| 1 1 | 3 1 | 3 | | -0.516160 |
| 1 1 | 7 1 | 7 | | -0.208186 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.017185 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.025986 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.023671 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.021679 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.018278 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.014599 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.017333 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.014057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.199507
Printed all double excitations greater than 0.014040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2632 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7368 %
||T1||/||T2|| : 11.6067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.850503 |
| 1 1 | 4 1 | 4 | | -0.284630 |
| 1 1 | 6 1 | 6 | | -0.221420 |
| 1 1 | 7 1 | 7 | | -0.281146 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035186 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025838 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.027103 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.030975 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.028098 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.021279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.199262
Printed all double excitations greater than 0.017168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8813 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1187 %
||T1||/||T2|| : 9.4015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.590108 |
| 1 1 | 3 1 | 3 | | 0.721924 |
| 1 1 | 6 1 | 6 | | -0.242321 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.052688 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.030729 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034683 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.022784 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024998 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.028202 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.024702 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.023325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.198878
Printed all double excitations greater than 0.021154
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1940099431 5.2792791026
2 0.2728096628 7.4235285509
3 0.3200133458 8.7080061039
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.767664463948820
@@ 2 2 -7.688864744250848
@@ 2 3 -7.641661061295972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6634 %
Double Excitation Contribution : 4.3366 %
||T1||/||T2|| : 4.6968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.748290 |
| 2 1 | 2 1 | 2 | | -0.574961 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063982 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.044191 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.052576 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065193 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.060635 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.047973 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.048132 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.046964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.195615
Printed all double excitations greater than 0.041649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6122 %
Double Excitation Contribution : 4.3878 %
||T1||/||T2|| : 4.6680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.617751 |
| 2 1 | 2 1 | 2 | | 0.705088 |
| 2 1 | 4 1 | 4 | | -0.262253 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.057122 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.052285 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.058145 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.060205 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.046332 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.053122 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.052047 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.055098 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.056354 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.043484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.195563
Printed all double excitations greater than 0.041894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9229 %
Double Excitation Contribution : 4.0771 %
||T1||/||T2|| : 4.8505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.948338 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.060665 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.056835 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.052146 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.074083 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.085748 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.062463 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.050704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.195880
Printed all double excitations greater than 0.040384
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1722158559 4.6862318222
2 0.2645512306 7.1988051784
3 0.3102036651 8.4410711148
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.789458551151114
@@ 2 2 -7.697123176483480
@@ 2 3 -7.651470741944249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4744 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5256 %
||T1||/||T2|| : 13.7566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.640484 |
| 2 1 | 2 1 | 2 | | -0.628509 |
| 2 1 | 3 1 | 3 | | -0.311294 |
| 2 1 | 4 1 | 4 | | 0.261358 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.019099 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015380 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.016663 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021148 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.022753 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.018235 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.015462 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.016688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.014500
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9521 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0479 %
||T1||/||T2|| : 9.7172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.753793 |
| 2 1 | 2 1 | 2 | | 0.535822 |
| 2 1 | 3 1 | 3 | | 0.202529 |
| 2 1 | 4 1 | 4 | | -0.275623 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032917 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.025384 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.029281 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035005 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037264 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028789 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.020520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.020474
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1580 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8420 %
||T1||/||T2|| : 10.8517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.404040 |
| 2 1 | 3 1 | 3 | | 0.885065 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.019692 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.020154 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.030886 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.019992 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.026345 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.029846 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.029665 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.027069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018353
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1940099431 5.2792791026
2 0.2728096628 7.4235285509
3 0.3200133458 8.7080061039
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.767664463948818
@@ 3 2 -7.688864744250846
@@ 3 3 -7.641661061295978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6634 %
Double Excitation Contribution : 4.3366 %
||T1||/||T2|| : 4.6968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.748290 |
| 3 1 | 2 1 | 2 | | -0.574961 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063982 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.044191 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.052576 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065193 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.060635 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.047973 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.048132 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.046964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.195615
Printed all double excitations greater than 0.041649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6122 %
Double Excitation Contribution : 4.3878 %
||T1||/||T2|| : 4.6680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.617751 |
| 3 1 | 2 1 | 2 | | 0.705088 |
| 3 1 | 4 1 | 4 | | -0.262253 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.057122 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.052285 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.058145 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.060205 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.046332 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.053122 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.052047 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.055098 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.056354 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.043484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.195563
Printed all double excitations greater than 0.041894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9229 %
Double Excitation Contribution : 4.0771 %
||T1||/||T2|| : 4.8505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.948338 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.060665 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.056835 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.052146 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.074083 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.085748 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.062463 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.050704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.195880
Printed all double excitations greater than 0.040384
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1722158559 4.6862318222
2 0.2645512306 7.1988051784
3 0.3102036651 8.4410711148
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.789458551151115
@@ 3 2 -7.697123176483480
@@ 3 3 -7.651470741944252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4744 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5256 %
||T1||/||T2|| : 13.7566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.640484 |
| 3 1 | 2 1 | 2 | | -0.628509 |
| 3 1 | 3 1 | 3 | | -0.311294 |
| 3 1 | 4 1 | 4 | | 0.261358 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.019099 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015380 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.016663 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021148 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.022753 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.018235 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.015462 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.016688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.014500
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9521 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0479 %
||T1||/||T2|| : 9.7172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.753793 |
| 3 1 | 2 1 | 2 | | 0.535822 |
| 3 1 | 3 1 | 3 | | 0.202529 |
| 3 1 | 4 1 | 4 | | -0.275623 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032917 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.025384 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.029281 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035005 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037264 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028789 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.020520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.020474
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1580 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8420 %
||T1||/||T2|| : 10.8517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.404040 |
| 3 1 | 3 1 | 3 | | 0.885065 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.019692 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.020154 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.030886 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.019992 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.026345 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.029846 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.029665 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.027069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018353
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3169894955 8.6257229525
2 0.5768258250 15.6962291468
3 0.5994316012 16.3113636087
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.644684911561932
@@ 4 2 -7.384848582043152
@@ 4 3 -7.362242805830153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6418 %
Double Excitation Contribution : 4.3582 %
||T1||/||T2|| : 4.6846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.966976 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.076041 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.055057 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.063585 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.082808 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.076322 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.062125 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.043805 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.044716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.195593
Printed all double excitations greater than 0.041752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2024 %
Double Excitation Contribution : 4.7976 %
||T1||/||T2|| : 4.4546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.791651 |
| 4 1 | 3 1 | 3 | | 0.544985 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.044438 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.057139 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.051260 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.059073 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.056374 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | 0.043812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.195143
Printed all double excitations greater than 0.043807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7768 %
Double Excitation Contribution : 4.2232 %
||T1||/||T2|| : 4.7622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.561897 |
| 4 1 | 3 1 | 3 | | 0.797258 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.046062 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.042847 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.042516 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.045838 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | 0.054961 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | 0.058945 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | 0.046333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195731
Printed all double excitations greater than 0.041101
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2131
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
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 0.3178256628 8.6484762225
2 0.5762985445 15.6818811144
3 0.5984609479 16.2849507891
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.643848744248895
@@ 4 2 -7.385375862546075
@@ 4 3 -7.363213459117650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1182 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8818 %
||T1||/||T2|| : 10.6018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.983335 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.033890 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.025681 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.029201 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.036173 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.038075 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.030017 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.022120 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.022195 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.020167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2259 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7741 %
||T1||/||T2|| : 11.3221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.740485 |
| 4 1 | 3 1 | 3 | | -0.642262 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.024123 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.020665 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.025924 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.024677 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.019733 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.018616 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.018911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.017596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2071 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7929 %
||T1||/||T2|| : 11.1859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.652767 |
| 4 1 | 3 1 | 3 | | 0.748122 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.023228 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.020016 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.024839 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.024050 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.019076 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.021806 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.019181 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.022538 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.023741 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.020242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199206
Printed all double excitations greater than 0.017809
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster RSTAR energy : -7.9616744070600323
Iter. 1: Coupled cluster CCSD energy : -7.9665533411209104
Iter. 2: Coupled cluster CCSD energy : -7.9692156514219192
Iter. 3: Coupled cluster CCSD energy : -7.9692803953222224
Iter. 4: Coupled cluster CCSD energy : -7.9693115419427309
Iter. 5: Coupled cluster CCSD energy : -7.9693186245968963
Iter. 6: Coupled cluster CCSD energy : -7.9693182449226105
Iter. 7: Coupled cluster CCSD energy : -7.9693185465436711
Iter. 8: Coupled cluster CCSD energy : -7.9693195627596589
Iter. 9: Coupled cluster CCSD energy : -7.9693195066583495
Iter. 10: Coupled cluster CCSD energy : -7.9693194819929074
Iter. 11: Coupled cluster CCSD energy : -7.9693194794873445
CCSD energy converged to within 0.10D-07 is -7.969319479487
Final 2-norm of the CC vector function: 1.21732831D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9313447491
Total RSTAR energy: -7.9616744071
Total CCSD energy: -7.9693194795
+--------------------------------------------+
! 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: 1700
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 0.1483181246 4.0359414750
2 0.2351989937 6.4000901834
3 0.2539231642 6.9096007800
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.821001354841711
@@ 1 2 -7.734120485784985
@@ 1 3 -7.715396315318898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5206 %
Double Excitation Contribution : 8.4794 %
||T1||/||T2|| : 3.2853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.796324 |
| 1 1 | 3 1 | 3 | | -0.479859 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076781 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.117660 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085188 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101440 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.066945 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.070144 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | 0.061564 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.064006 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.059735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.191333
Printed all double excitations greater than 0.058239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4684 %
Double Excitation Contribution : 8.5316 %
||T1||/||T2|| : 3.2743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.883817 |
| 1 1 | 6 1 | 6 | | -0.213407 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097261 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.062548 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.070340 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.101052 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.122619 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.090488 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061791 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.080415 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.063154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.191278
Printed all double excitations greater than 0.058418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4123 %
Double Excitation Contribution : 7.5877 %
||T1||/||T2|| : 3.4899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.504828 |
| 1 1 | 2 1 | 2 | | -0.233870 |
| 1 1 | 3 1 | 3 | | 0.735081 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.070405 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.066581 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.077979 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.105006 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.065264 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.062915 |
| 1 1 1 1 | 12 3 1 1 | 12 3 | 69 | 0.060350 |
| 1 1 1 1 | 16 3 1 1 | 16 3 | 123 | 0.057484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.192263
Printed all double excitations greater than 0.055091
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3356
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 0.1356972944 3.6925112143
2 0.2214606499 6.0262508320
3 0.2500476790 6.8041434634
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.833622185083119
@@ 1 2 -7.747858829580902
@@ 1 3 -7.719271800511284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7940 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2060 %
||T1||/||T2|| : 9.0507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.785788 |
| 1 1 | 3 1 | 3 | | -0.515511 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023267 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035016 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.037553 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033369 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028005 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.027353 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.030274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3344 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6656 %
||T1||/||T2|| : 7.6837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.860357 |
| 1 1 | 4 1 | 4 | | -0.278309 |
| 1 1 | 6 1 | 6 | | -0.223293 |
| 1 1 | 7 1 | 7 | | -0.273550 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044495 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.039756 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034774 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.046294 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038679 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029988 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.037169 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.026916 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.030255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198327
Printed all double excitations greater than 0.025811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9191 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0809 %
||T1||/||T2|| : 6.8597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.585189 |
| 1 1 | 3 1 | 3 | | 0.722220 |
| 1 1 | 6 1 | 6 | | -0.237716 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062262 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034372 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.048419 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030534 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.029553 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.034763 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.035095 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.032731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028851
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
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 0.1852177609 5.0400316538
2 0.2663561093 7.2479184262
3 0.3113334194 8.4718132925
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.784101718607542
@@ 2 2 -7.702963370211042
@@ 2 3 -7.657986060095299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0492 %
Double Excitation Contribution : 8.9508 %
||T1||/||T2|| : 3.1894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.718497 |
| 2 1 | 2 1 | 2 | | -0.569771 |
| 2 1 | 3 1 | 3 | | -0.199826 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074370 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.069398 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078125 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090626 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067160 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.061373 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063381 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064766 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.068800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.190839
Printed all double excitations greater than 0.059836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6972 %
Double Excitation Contribution : 8.3028 %
||T1||/||T2|| : 3.3233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.621767 |
| 2 1 | 2 1 | 2 | | 0.674215 |
| 2 1 | 4 1 | 4 | | -0.258736 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060099 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065393 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082477 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.064335 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058827 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.067187 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.067006 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070444 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081948 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059878 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.191517
Printed all double excitations greater than 0.057629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4173 %
Double Excitation Contribution : 8.5827 %
||T1||/||T2|| : 3.2636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.920875 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085400 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.069081 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.081376 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.098501 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125902 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.091887 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.066741 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.087863 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.061460 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.069487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.191225
Printed all double excitations greater than 0.058593
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
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 0.1668495161 4.5402062880
2 0.2592313145 7.0540428984
3 0.3026793733 8.2363247182
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.802469963379852
@@ 2 2 -7.710088164975690
@@ 2 3 -7.666640106226891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4599 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5401 %
||T1||/||T2|| : 7.9957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.644471 |
| 2 1 | 2 1 | 2 | | -0.625588 |
| 2 1 | 3 1 | 3 | | -0.303220 |
| 2 1 | 4 1 | 4 | | 0.253805 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028569 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.026934 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030786 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037242 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028260 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.025304 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025019 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027020 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9687 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0313 %
||T1||/||T2|| : 6.9448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.741288 |
| 2 1 | 2 1 | 2 | | 0.546162 |
| 2 1 | 4 1 | 4 | | -0.280443 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036983 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.035993 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040119 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050261 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038431 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029542 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035359 |
| 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029112 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.030188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.197958
Printed all double excitations greater than 0.028505
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9897 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0103 %
||T1||/||T2|| : 6.9818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.379715 |
| 2 1 | 3 1 | 3 | | 0.888826 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043818 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040817 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.042399 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.050857 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.040746 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031883 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.035755 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.030773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.197980
Printed all double excitations greater than 0.028357
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
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 0.1852177609 5.0400316538
2 0.2663561093 7.2479184262
3 0.3113334194 8.4718132925
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.784101718607539
@@ 3 2 -7.702963370211036
@@ 3 3 -7.657986060095278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0492 %
Double Excitation Contribution : 8.9508 %
||T1||/||T2|| : 3.1894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.718497 |
| 3 1 | 2 1 | 2 | | -0.569771 |
| 3 1 | 3 1 | 3 | | -0.199826 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074370 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.069398 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078125 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090626 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067160 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.061373 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063381 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064766 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.068800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.190839
Printed all double excitations greater than 0.059836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6972 %
Double Excitation Contribution : 8.3028 %
||T1||/||T2|| : 3.3233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.621767 |
| 3 1 | 2 1 | 2 | | 0.674215 |
| 3 1 | 4 1 | 4 | | -0.258736 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060099 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065393 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082477 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.064335 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058827 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.067187 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.067006 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070444 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081948 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059878 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.191517
Printed all double excitations greater than 0.057629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4173 %
Double Excitation Contribution : 8.5827 %
||T1||/||T2|| : 3.2636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.920875 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085400 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.069081 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.081376 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.098501 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125902 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.091887 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.066741 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.087863 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.061460 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.069487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.191225
Printed all double excitations greater than 0.058593
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
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 0.1668495161 4.5402062880
2 0.2592313145 7.0540428984
3 0.3026793733 8.2363247182
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.802469963379851
@@ 3 2 -7.710088164975688
@@ 3 3 -7.666640106226874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4599 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5401 %
||T1||/||T2|| : 7.9957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.644471 |
| 3 1 | 2 1 | 2 | | -0.625588 |
| 3 1 | 3 1 | 3 | | -0.303220 |
| 3 1 | 4 1 | 4 | | 0.253805 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028569 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.026934 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030786 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037242 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028260 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.025304 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025019 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027020 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9687 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0313 %
||T1||/||T2|| : 6.9448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.741288 |
| 3 1 | 2 1 | 2 | | 0.546162 |
| 3 1 | 4 1 | 4 | | -0.280443 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036983 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.035993 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040119 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050261 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038431 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029542 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035359 |
| 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029112 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.030188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.197958
Printed all double excitations greater than 0.028505
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9897 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0103 %
||T1||/||T2|| : 6.9818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.379715 |
| 3 1 | 3 1 | 3 | | 0.888826 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043818 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040817 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.042399 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.050857 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.040746 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031883 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.035755 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.030773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.197980
Printed all double excitations greater than 0.028357
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
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 0.3094692636 8.4210870339
2 0.5561951339 15.1348394855
3 0.5864464239 15.9580189603
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.659850215855575
@@ 4 2 -7.413124345542608
@@ 4 3 -7.382873055549582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4631 %
Double Excitation Contribution : 8.5369 %
||T1||/||T2|| : 3.2732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.944926 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.092606 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.065012 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086939 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.099489 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.118096 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.089073 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073927 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.081221 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.073278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.191273
Printed all double excitations greater than 0.058436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.3051 %
Double Excitation Contribution : 31.6949 %
||T1||/||T2|| : 1.4680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.527762 |
| 4 1 | 3 1 | 3 | | 0.611923 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.133972 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.133971 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.187635 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.141461 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.117320 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.141461 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.117320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8897
Printed all single excitations greater than 0.165294
Printed all double excitations greater than 0.112596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5205 %
Double Excitation Contribution : 15.4795 %
||T1||/||T2|| : 2.3367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.787442 |
| 4 1 | 3 1 | 3 | | 0.470236 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.080735 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.081831 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.081831 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.084370 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.079376 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.088198 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.098539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.183870
Printed all double excitations greater than 0.078688
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2131
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 0.3093353437 8.4174428869
2 0.5678998904 15.4533421100
3 0.5891346537 16.0311694123
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.659984135797600
@@ 4 2 -7.401419589104723
@@ 4 3 -7.380184825820463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8771 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1229 %
||T1||/||T2|| : 6.7901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.976831 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047185 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.033138 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044473 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.050326 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.060722 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.045684 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038174 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.041690 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.029902 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.037912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197866
Printed all double excitations greater than 0.029140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9859 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0141 %
||T1||/||T2|| : 6.9750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.743697 |
| 4 1 | 3 1 | 3 | | -0.628398 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.035514 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.033268 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.037747 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043056 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.031754 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.029849 |
| 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029699 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.028896 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.029920 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197976
Printed all double excitations greater than 0.028383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8638 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1362 %
||T1||/||T2|| : 6.7685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.637947 |
| 4 1 | 3 1 | 3 | | 0.751689 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.031050 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033654 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.038573 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.034974 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.032798 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.036260 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.044771 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.033946 |
| 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | -0.030667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.197852
Printed all double excitations greater than 0.029232
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster RSTAR energy : -7.9693194794873445
Iter. 1: Coupled cluster CC3 energy : -7.9693194867370503
CC3 energy converged to within 0.10D-07 is -7.969319486737
Final 2-norm of the CC vector function: 3.49813494D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9313447491
Total RSTAR energy: -7.9693194795
Total CC3 energy: -7.9693194867
+--------------------------------------------+
! 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: 1700
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= 0.253923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1483181339 4.0359417269
2 0.2351989898 6.4000900760
3 0.2539231694 6.9096009218
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.821001352834590
@@ 1 2 -7.734120496982881
@@ 1 3 -7.715396317357284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5206 %
Double Excitation Contribution : 8.4794 %
||T1||/||T2|| : 3.2853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.796324 |
| 1 1 | 3 1 | 3 | | -0.479859 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076781 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.117660 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085188 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101440 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.066945 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.070144 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | 0.061564 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.064006 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.059735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.191333
Printed all double excitations greater than 0.058239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4684 %
Double Excitation Contribution : 8.5316 %
||T1||/||T2|| : 3.2743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.883817 |
| 1 1 | 6 1 | 6 | | -0.213407 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097261 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.062548 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.070340 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.101052 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.122619 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.090488 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061791 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.080415 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.063154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.191278
Printed all double excitations greater than 0.058418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4123 %
Double Excitation Contribution : 7.5877 %
||T1||/||T2|| : 3.4899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.504828 |
| 1 1 | 2 1 | 2 | | -0.233870 |
| 1 1 | 3 1 | 3 | | 0.735081 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.070405 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.066581 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.077979 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.105006 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.065264 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.062915 |
| 1 1 1 1 | 12 3 1 1 | 12 3 | 69 | 0.060350 |
| 1 1 1 1 | 16 3 1 1 | 16 3 | 123 | 0.057484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.192263
Printed all double excitations greater than 0.055091
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= 0.253923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148318 4.035942
2 0.235199 6.400090
3 0.253923 6.909601
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 -7.715396317357334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5206 %
Double Excitation Contribution : 8.4794 %
||T1||/||T2|| : 3.2853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.796324 |
| 1 1 | 3 1 | 3 | | -0.479859 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076781 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.117660 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085188 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101440 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.066945 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.070144 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | 0.061564 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.064006 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.059735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.191333
Printed all double excitations greater than 0.058239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4684 %
Double Excitation Contribution : 8.5316 %
||T1||/||T2|| : 3.2743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.883817 |
| 1 1 | 6 1 | 6 | | -0.213407 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097261 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.062548 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.070340 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.101052 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.122619 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.090488 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061791 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.080415 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.063154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.191278
Printed all double excitations greater than 0.058418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4123 %
Double Excitation Contribution : 7.5877 %
||T1||/||T2|| : 3.4899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.504828 |
| 1 1 | 2 1 | 2 | | -0.233870 |
| 1 1 | 3 1 | 3 | | 0.735081 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.070405 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.066581 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.077979 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.105006 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.065264 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.062915 |
| 1 1 1 1 | 12 3 1 1 | 12 3 | 69 | 0.060350 |
| 1 1 1 1 | 16 3 1 1 | 16 3 | 123 | 0.057484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.192263
Printed all double excitations greater than 0.055091
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= 0.235199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148318 4.035942
2 0.235199 6.400090
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.734120496982690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5206 %
Double Excitation Contribution : 8.4794 %
||T1||/||T2|| : 3.2853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.796324 |
| 1 1 | 3 1 | 3 | | -0.479859 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076781 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.117660 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085188 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101440 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.066945 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.070144 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | 0.061564 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.064006 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.059735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.191333
Printed all double excitations greater than 0.058239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4684 %
Double Excitation Contribution : 8.5316 %
||T1||/||T2|| : 3.2743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.883817 |
| 1 1 | 6 1 | 6 | | -0.213407 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097261 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.062548 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.070340 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.101052 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.122619 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.090488 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061791 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.080415 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.063154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.191278
Printed all double excitations greater than 0.058418
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148318 4.035942
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.821001352834624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5206 %
Double Excitation Contribution : 8.4794 %
||T1||/||T2|| : 3.2853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.796324 |
| 1 1 | 3 1 | 3 | | -0.479859 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076781 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.117660 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085188 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101440 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.066945 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.070144 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | 0.061564 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.064006 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.059735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.191333
Printed all double excitations greater than 0.058239
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3356
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= 0.250048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1356972872 3.6925110183
2 0.2214606587 6.0262510709
3 0.2500476799 6.8041434874
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.833622199535156
@@ 1 2 -7.747858828049944
@@ 1 3 -7.719271806878894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7940 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2060 %
||T1||/||T2|| : 9.0507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.785788 |
| 1 1 | 3 1 | 3 | | -0.515511 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023267 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035016 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.037553 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033369 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028005 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.027353 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.030274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3344 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6656 %
||T1||/||T2|| : 7.6837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.860357 |
| 1 1 | 4 1 | 4 | | -0.278309 |
| 1 1 | 6 1 | 6 | | -0.223293 |
| 1 1 | 7 1 | 7 | | -0.273550 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044495 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.039756 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034774 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.046294 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038679 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029988 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.037169 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.026916 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.030255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198327
Printed all double excitations greater than 0.025811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9191 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0809 %
||T1||/||T2|| : 6.8597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.585189 |
| 1 1 | 3 1 | 3 | | 0.722220 |
| 1 1 | 6 1 | 6 | | -0.237716 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062262 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034372 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.048419 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030534 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.029553 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.034763 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.035095 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.032731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028851
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= 0.250048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135697 3.692511
2 0.221461 6.026251
3 0.250048 6.804143
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 -7.719271806878853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7940 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2060 %
||T1||/||T2|| : 9.0507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.785788 |
| 1 1 | 3 1 | 3 | | -0.515511 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023267 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035016 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.037553 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033369 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028005 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.027353 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.030274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3344 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6656 %
||T1||/||T2|| : 7.6837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.860357 |
| 1 1 | 4 1 | 4 | | -0.278309 |
| 1 1 | 6 1 | 6 | | -0.223293 |
| 1 1 | 7 1 | 7 | | -0.273550 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044495 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.039756 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034774 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.046294 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038679 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029988 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.037169 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.026916 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.030255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198327
Printed all double excitations greater than 0.025811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9191 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0809 %
||T1||/||T2|| : 6.8597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.585189 |
| 1 1 | 3 1 | 3 | | 0.722220 |
| 1 1 | 6 1 | 6 | | -0.237716 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062262 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034372 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.048419 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030534 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.029553 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.034763 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.035095 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.032731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028851
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= 0.221461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135697 3.692511
2 0.221461 6.026251
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.747858828049953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7940 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2060 %
||T1||/||T2|| : 9.0507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.785788 |
| 1 1 | 3 1 | 3 | | -0.515511 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023267 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035016 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.037553 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033369 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028005 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.027353 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.030274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3344 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6656 %
||T1||/||T2|| : 7.6837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.860357 |
| 1 1 | 4 1 | 4 | | -0.278309 |
| 1 1 | 6 1 | 6 | | -0.223293 |
| 1 1 | 7 1 | 7 | | -0.273550 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044495 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.039756 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034774 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.046294 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038679 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029988 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.037169 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.026916 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.030255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198327
Printed all double excitations greater than 0.025811
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135697 3.692511
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.833622199535156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7940 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2060 %
||T1||/||T2|| : 9.0507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.785788 |
| 1 1 | 3 1 | 3 | | -0.515511 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023267 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035016 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.037553 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033369 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028005 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.027353 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.030274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021964
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
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= 0.311333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1852177618 5.0400316786
2 0.2663561100 7.2479184446
3 0.3113334193 8.4718132891
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.784101724947554
@@ 2 2 -7.702963376784968
@@ 2 3 -7.657986067469661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0492 %
Double Excitation Contribution : 8.9508 %
||T1||/||T2|| : 3.1894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.718497 |
| 2 1 | 2 1 | 2 | | -0.569771 |
| 2 1 | 3 1 | 3 | | -0.199826 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074370 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.069398 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078125 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090626 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067160 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.061373 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063381 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064766 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.068800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.190839
Printed all double excitations greater than 0.059836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6972 %
Double Excitation Contribution : 8.3028 %
||T1||/||T2|| : 3.3233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.621767 |
| 2 1 | 2 1 | 2 | | 0.674215 |
| 2 1 | 4 1 | 4 | | -0.258736 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060099 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065393 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082477 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.064335 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058827 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.067187 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.067006 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070444 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081948 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059878 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.191517
Printed all double excitations greater than 0.057629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4173 %
Double Excitation Contribution : 8.5827 %
||T1||/||T2|| : 3.2636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.920875 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085400 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.069081 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.081376 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.098501 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125902 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.091887 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.066741 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.087863 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.061460 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.069487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.191225
Printed all double excitations greater than 0.058593
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= 0.311333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185218 5.040032
2 0.266356 7.247918
3 0.311333 8.471813
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 -7.657986067469661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0492 %
Double Excitation Contribution : 8.9508 %
||T1||/||T2|| : 3.1894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.718497 |
| 2 1 | 2 1 | 2 | | -0.569771 |
| 2 1 | 3 1 | 3 | | -0.199826 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074370 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.069398 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078125 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090626 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067160 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.061373 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063381 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064766 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.068800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.190839
Printed all double excitations greater than 0.059836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6972 %
Double Excitation Contribution : 8.3028 %
||T1||/||T2|| : 3.3233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.621767 |
| 2 1 | 2 1 | 2 | | 0.674215 |
| 2 1 | 4 1 | 4 | | -0.258736 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060099 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065393 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082477 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.064335 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058827 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.067187 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.067006 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070444 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081948 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059878 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.191517
Printed all double excitations greater than 0.057629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4173 %
Double Excitation Contribution : 8.5827 %
||T1||/||T2|| : 3.2636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.920875 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085400 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.069081 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.081376 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.098501 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125902 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.091887 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.066741 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.087863 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.061460 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.069487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.191225
Printed all double excitations greater than 0.058593
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= 0.266356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185218 5.040032
2 0.266356 7.247918
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.702963376784968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0492 %
Double Excitation Contribution : 8.9508 %
||T1||/||T2|| : 3.1894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.718497 |
| 2 1 | 2 1 | 2 | | -0.569771 |
| 2 1 | 3 1 | 3 | | -0.199826 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074370 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.069398 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078125 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090626 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067160 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.061373 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063381 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064766 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.068800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.190839
Printed all double excitations greater than 0.059836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6972 %
Double Excitation Contribution : 8.3028 %
||T1||/||T2|| : 3.3233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.621767 |
| 2 1 | 2 1 | 2 | | 0.674215 |
| 2 1 | 4 1 | 4 | | -0.258736 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060099 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065393 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082477 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.064335 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058827 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.067187 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.067006 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070444 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081948 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059878 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.191517
Printed all double excitations greater than 0.057629
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.185218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185218 5.040032
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.784101724947553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0492 %
Double Excitation Contribution : 8.9508 %
||T1||/||T2|| : 3.1894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.718497 |
| 2 1 | 2 1 | 2 | | -0.569771 |
| 2 1 | 3 1 | 3 | | -0.199826 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074370 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.069398 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078125 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090626 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067160 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.061373 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063381 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064766 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.068800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.190839
Printed all double excitations greater than 0.059836
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
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= 0.302679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1668495181 4.5402063421
2 0.2592313159 7.0540429350
3 0.3026793760 8.2363247918
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.802469968641571
@@ 2 2 -7.710088170880354
@@ 2 3 -7.666640110772351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4599 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5401 %
||T1||/||T2|| : 7.9957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.644471 |
| 2 1 | 2 1 | 2 | | -0.625588 |
| 2 1 | 3 1 | 3 | | -0.303220 |
| 2 1 | 4 1 | 4 | | 0.253805 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028569 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.026934 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030786 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037242 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028260 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.025304 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025019 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027020 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9687 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0313 %
||T1||/||T2|| : 6.9448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.741288 |
| 2 1 | 2 1 | 2 | | 0.546162 |
| 2 1 | 4 1 | 4 | | -0.280443 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036983 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.035993 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040119 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050261 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038431 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029542 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035359 |
| 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029112 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.030188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.197958
Printed all double excitations greater than 0.028505
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9897 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0103 %
||T1||/||T2|| : 6.9818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.379715 |
| 2 1 | 3 1 | 3 | | 0.888826 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043818 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040817 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.042399 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.050857 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.040746 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031883 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.035755 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.030773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.197980
Printed all double excitations greater than 0.028357
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= 0.302679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166850 4.540206
2 0.259231 7.054043
3 0.302679 8.236325
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 -7.666640110772351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4599 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5401 %
||T1||/||T2|| : 7.9957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.644471 |
| 2 1 | 2 1 | 2 | | -0.625588 |
| 2 1 | 3 1 | 3 | | -0.303220 |
| 2 1 | 4 1 | 4 | | 0.253805 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028569 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.026934 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030786 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037242 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028260 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.025304 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025019 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027020 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9687 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0313 %
||T1||/||T2|| : 6.9448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.741288 |
| 2 1 | 2 1 | 2 | | 0.546162 |
| 2 1 | 4 1 | 4 | | -0.280443 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036983 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.035993 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040119 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050261 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038431 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029542 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035359 |
| 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029112 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.030188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.197958
Printed all double excitations greater than 0.028505
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9897 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0103 %
||T1||/||T2|| : 6.9818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.379715 |
| 2 1 | 3 1 | 3 | | 0.888826 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043818 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040817 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.042399 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.050857 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.040746 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031883 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.035755 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.030773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.197980
Printed all double excitations greater than 0.028357
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= 0.259231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166850 4.540206
2 0.259231 7.054043
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.710088170880355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4599 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5401 %
||T1||/||T2|| : 7.9957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.644471 |
| 2 1 | 2 1 | 2 | | -0.625588 |
| 2 1 | 3 1 | 3 | | -0.303220 |
| 2 1 | 4 1 | 4 | | 0.253805 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028569 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.026934 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030786 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037242 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028260 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.025304 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025019 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027020 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9687 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0313 %
||T1||/||T2|| : 6.9448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.741288 |
| 2 1 | 2 1 | 2 | | 0.546162 |
| 2 1 | 4 1 | 4 | | -0.280443 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036983 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.035993 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040119 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050261 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038431 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029542 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035359 |
| 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029112 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.030188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.197958
Printed all double excitations greater than 0.028505
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166850 4.540206
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.802469968641571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4599 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5401 %
||T1||/||T2|| : 7.9957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.644471 |
| 2 1 | 2 1 | 2 | | -0.625588 |
| 2 1 | 3 1 | 3 | | -0.303220 |
| 2 1 | 4 1 | 4 | | 0.253805 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028569 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.026934 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030786 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037242 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028260 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.025304 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025019 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027020 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024820
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
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= 0.311333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1852177618 5.0400316786
2 0.2663561100 7.2479184446
3 0.3113334193 8.4718132891
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.784101724947555
@@ 3 2 -7.702963376784972
@@ 3 3 -7.657986067469671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0492 %
Double Excitation Contribution : 8.9508 %
||T1||/||T2|| : 3.1894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.718497 |
| 3 1 | 2 1 | 2 | | -0.569771 |
| 3 1 | 3 1 | 3 | | -0.199826 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074370 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.069398 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078125 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090626 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067160 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.061373 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063381 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064766 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.068800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.190839
Printed all double excitations greater than 0.059836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6972 %
Double Excitation Contribution : 8.3028 %
||T1||/||T2|| : 3.3233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.621767 |
| 3 1 | 2 1 | 2 | | 0.674215 |
| 3 1 | 4 1 | 4 | | -0.258736 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060099 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065393 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082477 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.064335 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058827 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.067187 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.067006 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070444 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081948 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059878 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.191517
Printed all double excitations greater than 0.057629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4173 %
Double Excitation Contribution : 8.5827 %
||T1||/||T2|| : 3.2636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.920875 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085400 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.069081 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.081376 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.098501 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125902 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.091887 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.066741 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.087863 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.061460 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.069487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.191225
Printed all double excitations greater than 0.058593
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= 0.311333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185218 5.040032
2 0.266356 7.247918
3 0.311333 8.471813
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 -7.657986067469670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0492 %
Double Excitation Contribution : 8.9508 %
||T1||/||T2|| : 3.1894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.718497 |
| 3 1 | 2 1 | 2 | | -0.569771 |
| 3 1 | 3 1 | 3 | | -0.199826 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074370 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.069398 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078125 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090626 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067160 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.061373 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063381 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064766 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.068800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.190839
Printed all double excitations greater than 0.059836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6972 %
Double Excitation Contribution : 8.3028 %
||T1||/||T2|| : 3.3233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.621767 |
| 3 1 | 2 1 | 2 | | 0.674215 |
| 3 1 | 4 1 | 4 | | -0.258736 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060099 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065393 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082477 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.064335 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058827 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.067187 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.067006 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070444 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081948 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059878 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.191517
Printed all double excitations greater than 0.057629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4173 %
Double Excitation Contribution : 8.5827 %
||T1||/||T2|| : 3.2636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.920875 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085400 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.069081 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.081376 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.098501 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125902 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.091887 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.066741 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.087863 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.061460 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.069487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.191225
Printed all double excitations greater than 0.058593
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= 0.266356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185218 5.040032
2 0.266356 7.247918
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.702963376784973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0492 %
Double Excitation Contribution : 8.9508 %
||T1||/||T2|| : 3.1894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.718497 |
| 3 1 | 2 1 | 2 | | -0.569771 |
| 3 1 | 3 1 | 3 | | -0.199826 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074370 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.069398 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078125 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090626 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067160 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.061373 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063381 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064766 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.068800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.190839
Printed all double excitations greater than 0.059836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6972 %
Double Excitation Contribution : 8.3028 %
||T1||/||T2|| : 3.3233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.621767 |
| 3 1 | 2 1 | 2 | | 0.674215 |
| 3 1 | 4 1 | 4 | | -0.258736 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060099 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065393 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082477 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.064335 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.058827 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.067187 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.067006 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070444 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081948 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059878 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.058911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.191517
Printed all double excitations greater than 0.057629
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.185218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185218 5.040032
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.784101724947554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0492 %
Double Excitation Contribution : 8.9508 %
||T1||/||T2|| : 3.1894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.718497 |
| 3 1 | 2 1 | 2 | | -0.569771 |
| 3 1 | 3 1 | 3 | | -0.199826 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074370 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.069398 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078125 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.090626 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067160 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | 0.061373 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063381 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064766 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.068800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.190839
Printed all double excitations greater than 0.059836
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
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= 0.302679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1668495181 4.5402063421
2 0.2592313159 7.0540429350
3 0.3026793760 8.2363247918
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.802469968641571
@@ 3 2 -7.710088170880358
@@ 3 3 -7.666640110772360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4599 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5401 %
||T1||/||T2|| : 7.9957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.644471 |
| 3 1 | 2 1 | 2 | | -0.625588 |
| 3 1 | 3 1 | 3 | | -0.303220 |
| 3 1 | 4 1 | 4 | | 0.253805 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028569 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.026934 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030786 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037242 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028260 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.025304 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025019 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027020 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9687 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0313 %
||T1||/||T2|| : 6.9448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.741288 |
| 3 1 | 2 1 | 2 | | 0.546162 |
| 3 1 | 4 1 | 4 | | -0.280443 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036983 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.035993 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040119 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050261 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038431 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029542 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035359 |
| 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029112 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.030188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.197958
Printed all double excitations greater than 0.028505
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9897 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0103 %
||T1||/||T2|| : 6.9818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.379715 |
| 3 1 | 3 1 | 3 | | 0.888826 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043818 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040817 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.042399 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.050857 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.040746 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031883 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.035755 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.030773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.197980
Printed all double excitations greater than 0.028357
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= 0.302679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166850 4.540206
2 0.259231 7.054043
3 0.302679 8.236325
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 -7.666640110772359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4599 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5401 %
||T1||/||T2|| : 7.9957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.644471 |
| 3 1 | 2 1 | 2 | | -0.625588 |
| 3 1 | 3 1 | 3 | | -0.303220 |
| 3 1 | 4 1 | 4 | | 0.253805 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028569 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.026934 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030786 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037242 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028260 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.025304 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025019 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027020 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9687 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0313 %
||T1||/||T2|| : 6.9448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.741288 |
| 3 1 | 2 1 | 2 | | 0.546162 |
| 3 1 | 4 1 | 4 | | -0.280443 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036983 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.035993 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040119 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050261 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038431 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029542 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035359 |
| 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029112 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.030188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.197958
Printed all double excitations greater than 0.028505
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9897 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0103 %
||T1||/||T2|| : 6.9818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.379715 |
| 3 1 | 3 1 | 3 | | 0.888826 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043818 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.040817 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.042399 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.050857 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.040746 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031883 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.035755 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.030773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.197980
Printed all double excitations greater than 0.028357
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= 0.259231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166850 4.540206
2 0.259231 7.054043
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.710088170880358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4599 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5401 %
||T1||/||T2|| : 7.9957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.644471 |
| 3 1 | 2 1 | 2 | | -0.625588 |
| 3 1 | 3 1 | 3 | | -0.303220 |
| 3 1 | 4 1 | 4 | | 0.253805 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028569 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.026934 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030786 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037242 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028260 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.025304 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025019 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027020 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9687 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0313 %
||T1||/||T2|| : 6.9448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.741288 |
| 3 1 | 2 1 | 2 | | 0.546162 |
| 3 1 | 4 1 | 4 | | -0.280443 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036983 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.035993 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040119 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.050261 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038431 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029542 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035359 |
| 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.029112 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.030188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.197958
Printed all double excitations greater than 0.028505
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166850 4.540206
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.802469968641571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4599 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5401 %
||T1||/||T2|| : 7.9957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.644471 |
| 3 1 | 2 1 | 2 | | -0.625588 |
| 3 1 | 3 1 | 3 | | -0.303220 |
| 3 1 | 4 1 | 4 | | 0.253805 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028569 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.026934 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030786 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037242 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028260 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.025304 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025019 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.027020 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024820
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
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= 0.586446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3094692641 8.4210870468
2 0.5561951366 15.1348395570
3 0.5864464251 15.9580189917
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.659850222628569
@@ 4 2 -7.413124350165416
@@ 4 3 -7.382873061645991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4631 %
Double Excitation Contribution : 8.5369 %
||T1||/||T2|| : 3.2732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.944926 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.092606 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.065012 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086939 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.099489 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.118096 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.089073 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073927 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.081221 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.073278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.191273
Printed all double excitations greater than 0.058436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.3051 %
Double Excitation Contribution : 31.6949 %
||T1||/||T2|| : 1.4680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.527762 |
| 4 1 | 3 1 | 3 | | 0.611923 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.133972 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.133971 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.187635 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.141461 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.117320 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.141461 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.117320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8897
Printed all single excitations greater than 0.165294
Printed all double excitations greater than 0.112596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5205 %
Double Excitation Contribution : 15.4795 %
||T1||/||T2|| : 2.3367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.787441 |
| 4 1 | 3 1 | 3 | | 0.470236 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.080735 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.081831 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.081831 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.084370 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.079376 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.088198 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.098539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.183870
Printed all double excitations greater than 0.078688
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= 0.586446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309469 8.421087
2 0.556195 15.134840
3 0.586446 15.958019
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.382873061645990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4631 %
Double Excitation Contribution : 8.5369 %
||T1||/||T2|| : 3.2732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.944926 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.092606 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.065012 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086939 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.099489 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.118096 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.089073 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073927 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.081221 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.073278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.191273
Printed all double excitations greater than 0.058436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.3051 %
Double Excitation Contribution : 31.6949 %
||T1||/||T2|| : 1.4680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.527762 |
| 4 1 | 3 1 | 3 | | 0.611923 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.133972 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.133971 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.187635 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.141461 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.117320 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.141461 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.117320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8897
Printed all single excitations greater than 0.165294
Printed all double excitations greater than 0.112596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5205 %
Double Excitation Contribution : 15.4795 %
||T1||/||T2|| : 2.3367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.787441 |
| 4 1 | 3 1 | 3 | | 0.470236 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.080735 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.081831 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.081831 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.084370 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.079376 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.088198 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.098539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.183870
Printed all double excitations greater than 0.078688
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= 0.556195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309469 8.421087
2 0.556195 15.134840
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.413124350165425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4631 %
Double Excitation Contribution : 8.5369 %
||T1||/||T2|| : 3.2732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.944926 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.092606 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.065012 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086939 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.099489 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.118096 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.089073 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073927 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.081221 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.073278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.191273
Printed all double excitations greater than 0.058436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.3051 %
Double Excitation Contribution : 31.6949 %
||T1||/||T2|| : 1.4680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.527762 |
| 4 1 | 3 1 | 3 | | 0.611923 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.133972 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.133971 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.187635 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.141461 |
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.117320 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.141461 |
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.117320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8897
Printed all single excitations greater than 0.165294
Printed all double excitations greater than 0.112596
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309469 8.421087
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.659850222628569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4631 %
Double Excitation Contribution : 8.5369 %
||T1||/||T2|| : 3.2732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.944926 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.092606 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.065012 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086939 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.099489 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.118096 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.089073 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073927 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.081221 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.073278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.191273
Printed all double excitations greater than 0.058436
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2131
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= 0.589135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3093353454 8.4174429345
2 0.5678998928 15.4533421758
3 0.5891346562 16.0311694819
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.659984141295559
@@ 4 2 -7.401419593935859
@@ 4 3 -7.380184830513307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8771 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1229 %
||T1||/||T2|| : 6.7901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.976831 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047185 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.033138 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044473 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.050326 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.060722 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.045684 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038174 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.041690 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.029902 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.037912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197866
Printed all double excitations greater than 0.029140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9859 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0141 %
||T1||/||T2|| : 6.9750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.743697 |
| 4 1 | 3 1 | 3 | | -0.628398 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.035514 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.033268 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.037747 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043056 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.031754 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.029849 |
| 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029699 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.028896 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.029920 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197976
Printed all double excitations greater than 0.028383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8638 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1362 %
||T1||/||T2|| : 6.7685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.637947 |
| 4 1 | 3 1 | 3 | | 0.751689 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.031050 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033654 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.038573 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.034974 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.032798 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.036260 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.044771 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.033946 |
| 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | -0.030667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.197852
Printed all double excitations greater than 0.029232
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= 0.589135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309335 8.417443
2 0.567900 15.453342
3 0.589135 16.031169
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 -7.380184830513307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8771 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1229 %
||T1||/||T2|| : 6.7901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.976831 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047185 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.033138 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044473 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.050326 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.060722 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.045684 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038174 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.041690 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.029902 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.037912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197866
Printed all double excitations greater than 0.029140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9859 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0141 %
||T1||/||T2|| : 6.9750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.743697 |
| 4 1 | 3 1 | 3 | | -0.628398 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.035514 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.033268 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.037747 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043056 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.031754 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.029849 |
| 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029699 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.028896 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.029920 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197976
Printed all double excitations greater than 0.028383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8638 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1362 %
||T1||/||T2|| : 6.7685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.637947 |
| 4 1 | 3 1 | 3 | | 0.751689 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.031050 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033654 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.038573 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.034974 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.032798 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.036260 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.044771 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.033946 |
| 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | -0.030667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.197852
Printed all double excitations greater than 0.029232
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= 0.567900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309335 8.417443
2 0.567900 15.453342
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.401419593935857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8771 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1229 %
||T1||/||T2|| : 6.7901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.976831 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047185 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.033138 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044473 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.050326 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.060722 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.045684 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038174 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.041690 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.029902 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.037912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197866
Printed all double excitations greater than 0.029140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9859 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0141 %
||T1||/||T2|| : 6.9750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.743697 |
| 4 1 | 3 1 | 3 | | -0.628398 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.035514 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.033268 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.037747 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043056 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.031754 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.029849 |
| 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029699 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.028896 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.029920 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197976
Printed all double excitations greater than 0.028383
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309335 8.417443
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.659984141295559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8771 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1229 %
||T1||/||T2|| : 6.7901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.976831 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047185 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.033138 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044473 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.050326 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.060722 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.045684 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038174 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.041690 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.029902 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.037912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197866
Printed all double excitations greater than 0.029140
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9313447491
Total MP2 energy: -7.9616159749
Total CC2 energy: -7.9616744071
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1572876 | 4.28001 | 34520.643 | 96.35 |
| ^1A1 | 2 | 0.2426503 | 6.60285 | 53255.586 | 95.75 |
| ^1A1 | 3 | 0.2598433 | 7.07069 | 57029.004 | 96.04 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1390068 | 3.78257 | 30508.458 | 99.51 |
| ^3A1 | 2 | 0.2263110 | 6.15824 | 49669.527 | 99.26 |
| ^3A1 | 3 | 0.2552757 | 6.94640 | 56026.536 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1940099 | 5.27928 | 42580.260 | 95.66 |
| ^1B1 | 2 | 0.2728097 | 7.42353 | 59874.800 | 95.61 |
| ^1B1 | 3 | 0.3200133 | 8.70801 | 70234.810 | 95.92 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1722159 | 4.68623 | 37797.011 | 99.47 |
| ^3B1 | 2 | 0.2645512 | 7.19881 | 58062.283 | 98.95 |
| ^3B1 | 3 | 0.3102037 | 8.44107 | 68081.834 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1940099 | 5.27928 | 42580.260 | 95.66 |
| ^1B2 | 2 | 0.2728097 | 7.42353 | 59874.800 | 95.61 |
| ^1B2 | 3 | 0.3200133 | 8.70801 | 70234.810 | 95.92 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1722159 | 4.68623 | 37797.011 | 99.47 |
| ^3B2 | 2 | 0.2645512 | 7.19881 | 58062.283 | 98.95 |
| ^3B2 | 3 | 0.3102037 | 8.44107 | 68081.834 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3169895 | 8.62572 | 69571.152 | 95.64 |
| ^1A2 | 2 | 0.5768258 | 15.69623 | 126598.634 | 95.20 |
| ^1A2 | 3 | 0.5994316 | 16.31136 | 131560.028 | 95.78 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3178257 | 8.64848 | 69754.670 | 99.12 |
| ^3A2 | 2 | 0.5762985 | 15.68188 | 126482.909 | 99.23 |
| ^3A2 | 3 | 0.5984609 | 16.28495 | 131346.995 | 99.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8043867841
2 ^1A1 -7.7190241001
3 ^1A1 -7.7018311455
1 ^3A1 -7.8226676411
2 ^3A1 -7.7353633876
3 ^3A1 -7.7063987254
1 ^1B1 -7.7676644639
2 ^1B1 -7.6888647443
3 ^1B1 -7.6416610613
1 ^3B1 -7.7894585512
2 ^3B1 -7.6971231765
3 ^3B1 -7.6514707419
1 ^1B2 -7.7676644639
2 ^1B2 -7.6888647443
3 ^1B2 -7.6416610613
1 ^3B2 -7.7894585512
2 ^3B2 -7.6971231765
3 ^3B2 -7.6514707419
1 ^1A2 -7.6446849116
2 ^1A2 -7.3848485820
3 ^1A2 -7.3622428058
1 ^3A2 -7.6438487442
2 ^3A2 -7.3853758625
3 ^3A2 -7.3632134591
Total SCF energy: -7.9313447491
Total RSTAR energy: -7.9616744071
Total CCSD energy: -7.9693194795
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1483181 | 4.03594 | 32552.065 | 91.52 |
| ^1A1 | 2 | 0.2351990 | 6.40009 | 51620.212 | 91.47 |
| ^1A1 | 3 | 0.2539232 | 6.90960 | 55729.692 | 92.41 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1356973 | 3.69251 | 29782.113 | 98.79 |
| ^3A1 | 2 | 0.2214606 | 6.02625 | 48604.994 | 98.33 |
| ^3A1 | 3 | 0.2500477 | 6.80414 | 54879.122 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1852178 | 5.04003 | 40650.599 | 91.05 |
| ^1B1 | 2 | 0.2663561 | 7.24792 | 58458.408 | 91.70 |
| ^1B1 | 3 | 0.3113334 | 8.47181 | 68329.787 | 91.42 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1668495 | 4.54021 | 36619.236 | 98.46 |
| ^3B1 | 2 | 0.2592313 | 7.05404 | 56894.697 | 97.97 |
| ^3B1 | 3 | 0.3026794 | 8.23632 | 66430.443 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1852178 | 5.04003 | 40650.599 | 91.05 |
| ^1B2 | 2 | 0.2663561 | 7.24792 | 58458.408 | 91.70 |
| ^1B2 | 3 | 0.3113334 | 8.47181 | 68329.787 | 91.42 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1668495 | 4.54021 | 36619.236 | 98.46 |
| ^3B2 | 2 | 0.2592313 | 7.05404 | 56894.697 | 97.97 |
| ^3B2 | 3 | 0.3026794 | 8.23632 | 66430.443 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3094693 | 8.42109 | 67920.652 | 91.46 |
| ^1A2 | 2 | 0.5561951 | 15.13484 | 122070.721 | 68.31 |
| ^1A2 | 3 | 0.5864464 | 15.95802 | 128710.112 | 84.52 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3093353 | 8.41744 | 67891.260 | 97.88 |
| ^3A2 | 2 | 0.5678999 | 15.45334 | 124639.618 | 97.99 |
| ^3A2 | 3 | 0.5891347 | 16.03117 | 129300.110 | 97.86 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8210013548
2 ^1A1 -7.7341204858
3 ^1A1 -7.7153963153
1 ^3A1 -7.8336221851
2 ^3A1 -7.7478588296
3 ^3A1 -7.7192718005
1 ^1B1 -7.7841017186
2 ^1B1 -7.7029633702
3 ^1B1 -7.6579860601
1 ^3B1 -7.8024699634
2 ^3B1 -7.7100881650
3 ^3B1 -7.6666401062
1 ^1B2 -7.7841017186
2 ^1B2 -7.7029633702
3 ^1B2 -7.6579860601
1 ^3B2 -7.8024699634
2 ^3B2 -7.7100881650
3 ^3B2 -7.6666401062
1 ^1A2 -7.6598502159
2 ^1A2 -7.4131243455
3 ^1A2 -7.3828730555
1 ^3A2 -7.6599841358
2 ^3A2 -7.4014195891
3 ^3A2 -7.3801848258
Total SCF energy: -7.9313447491
Total RSTAR energy: -7.9693194795
Total CC3 energy: -7.9693194867
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1483181 | 4.03594 | 32552.067 | 91.52 |
| ^1A1 | 2 | 0.2351990 | 6.40009 | 51620.211 | 91.47 |
| ^1A1 | 3 | 0.2539232 | 6.90960 | 55729.693 | 92.41 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1356973 | 3.69251 | 29782.112 | 98.79 |
| ^3A1 | 2 | 0.2214607 | 6.02625 | 48604.996 | 98.33 |
| ^3A1 | 3 | 0.2500477 | 6.80414 | 54879.122 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1852178 | 5.04003 | 40650.600 | 91.05 |
| ^1B1 | 2 | 0.2663561 | 7.24792 | 58458.409 | 91.70 |
| ^1B1 | 3 | 0.3113334 | 8.47181 | 68329.787 | 91.42 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1668495 | 4.54021 | 36619.236 | 98.46 |
| ^3B1 | 2 | 0.2592313 | 7.05404 | 56894.697 | 97.97 |
| ^3B1 | 3 | 0.3026794 | 8.23632 | 66430.444 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1852178 | 5.04003 | 40650.600 | 91.05 |
| ^1B2 | 2 | 0.2663561 | 7.24792 | 58458.409 | 91.70 |
| ^1B2 | 3 | 0.3113334 | 8.47181 | 68329.787 | 91.42 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1668495 | 4.54021 | 36619.236 | 98.46 |
| ^3B2 | 2 | 0.2592313 | 7.05404 | 56894.697 | 97.97 |
| ^3B2 | 3 | 0.3026794 | 8.23632 | 66430.444 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3094693 | 8.42109 | 67920.652 | 91.46 |
| ^1A2 | 2 | 0.5561951 | 15.13484 | 122070.721 | 68.31 |
| ^1A2 | 3 | 0.5864464 | 15.95802 | 128710.112 | 84.52 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3093353 | 8.41744 | 67891.260 | 97.88 |
| ^3A2 | 2 | 0.5678999 | 15.45334 | 124639.618 | 97.99 |
| ^3A2 | 3 | 0.5891347 | 16.03117 | 129300.110 | 97.86 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8210013528
2 ^1A1 -7.7341204970
3 ^1A1 -7.7153963174
1 ^3A1 -7.8336221995
2 ^3A1 -7.7478588280
3 ^3A1 -7.7192718069
1 ^1B1 -7.7841017249
2 ^1B1 -7.7029633768
3 ^1B1 -7.6579860675
1 ^3B1 -7.8024699686
2 ^3B1 -7.7100881709
3 ^3B1 -7.6666401108
1 ^1B2 -7.7841017249
2 ^1B2 -7.7029633768
3 ^1B2 -7.6579860675
1 ^3B2 -7.8024699686
2 ^3B2 -7.7100881709
3 ^3B2 -7.6666401108
1 ^1A2 -7.6598502226
2 ^1A2 -7.4131243502
3 ^1A2 -7.3828730616
1 ^3A2 -7.6599841413
2 ^3A2 -7.4014195939
3 ^3A2 -7.3801848305
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 799.773 211.673
Date and time (Linux) : Sat Jan 18 07:30:27 2020
Host name : nazare106
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 minutes 24 seconds
Total wall time used in DALTON: 3 minutes 33 seconds
Date and time (Linux) : Sat Jan 18 07:30:27 2020
Host name : nazare106
Reference in New Issue View Git Blame Copy Permalink