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BSE-PES/Data/diatomics/HCl/QZ/hcl_hcl-31.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 19:24:21 2020
Host name : nazare086.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 3.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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
----------------------------
17 : 0.00000000 0.00000000 0.08684119 Isotope 1
1 : 0.00000000 0.00000000 -3.01315881 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 139 109
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -3.0131588108
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0868411892
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.640449 0.000000
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.640449
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.636156 0.000000 1.000000 0.000000
IC 2.636156 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 191710.58 MHz ( 6.394777 cm-1)
@ Nuclear repulsion energy : 5.483870967742 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 48 25 25 11
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H s 4
5 H pz 7
6 H pz 10
7 H pz 13
8 H dxx 14
9 H dyy 17
10 H dzz 19
11 H dxx 20
12 H dyy 23
13 H dzz 25
14 H fxxz 28
15 H fyyz 33
16 H fzzz 35
17 Cl s 36
18 Cl s 37
19 Cl s 38
20 Cl s 39
21 Cl s 40
22 Cl s 41
23 Cl pz 44
24 Cl pz 47
25 Cl pz 50
26 Cl pz 53
27 Cl pz 56
28 Cl dxx 57
29 Cl dyy 60
30 Cl dzz 62
31 Cl dxx 63
32 Cl dyy 66
33 Cl dzz 68
34 Cl dxx 69
35 Cl dyy 72
36 Cl dzz 74
37 Cl fxxz 77
38 Cl fyyz 82
39 Cl fzzz 84
40 Cl fxxz 87
41 Cl fyyz 92
42 Cl fzzz 94
43 Cl g500 95
44 Cl g500 98
45 Cl g500 100
46 Cl g500 105
47 Cl g500 107
48 Cl g500 109
Symmetry B1 ( 2)
49 H px 5
50 H px 8
51 H px 11
52 H dxz 16
53 H dxz 22
54 H fxxx 26
55 H fxyy 29
56 H fxzz 31
57 Cl px 42
58 Cl px 45
59 Cl px 48
60 Cl px 51
61 Cl px 54
62 Cl dxz 59
63 Cl dxz 65
64 Cl dxz 71
65 Cl fxxx 75
66 Cl fxyy 78
67 Cl fxzz 80
68 Cl fxxx 85
69 Cl fxyy 88
70 Cl fxzz 90
71 Cl g500 97
72 Cl g500 102
73 Cl g500 104
Symmetry B2 ( 3)
74 H py 6
75 H py 9
76 H py 12
77 H dyz 18
78 H dyz 24
79 H fxxy 27
80 H fyyy 32
81 H fyzz 34
82 Cl py 43
83 Cl py 46
84 Cl py 49
85 Cl py 52
86 Cl py 55
87 Cl dyz 61
88 Cl dyz 67
89 Cl dyz 73
90 Cl fxxy 76
91 Cl fyyy 81
92 Cl fyzz 83
93 Cl fxxy 86
94 Cl fyyy 91
95 Cl fyzz 93
96 Cl g500 99
97 Cl g500 106
98 Cl g500 108
Symmetry A2 ( 4)
99 H dxy 15
100 H dxy 21
101 H fxyz 30
102 Cl dxy 58
103 Cl dxy 64
104 Cl dxy 70
105 Cl fxyz 79
106 Cl fxyz 89
107 Cl g500 96
108 Cl g500 101
109 Cl g500 103
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 -1.53685859 -3.90630466 -13.03002979
Time used in DERHAM is 0.13 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 4120151 ( 22.9% )
HERMIT - Megabytes written: 47.178
Time used in TWOINT is 2.06 seconds
Total CPU time used in HERMIT: 2.41 seconds
Total wall time used in HERMIT: 0.62 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884266 -10.684178 -8.072377 -2.420398 -0.672304
-0.320061 -0.222224 -0.179212 -0.021129
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 19:24:21 2020
Host name : nazare086.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 109 | 48 25 25 11
@ Number of basis functions 109 | 48 25 25 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.82 seconds
WALL time used in FORMSUP is 0.24 seconds
@ 1 -459.995352703 1.40D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.004240
@ MULPOP H 0.09; Cl -0.09;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.056064901 2.62D-01 -6.07D-02 5 2 2 0
Virial theorem: -V/T = 1.999678
@ MULPOP H 0.19; Cl -0.19;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.060337479 8.01D-02 -4.27D-03 5 2 2 0
Virial theorem: -V/T = 2.001056
@ MULPOP H 0.19; Cl -0.19;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.060848231 2.16D-02 -5.11D-04 5 2 2 0
Virial theorem: -V/T = 2.000646
@ MULPOP H 0.20; Cl -0.20;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.060940647 6.58D-03 -9.24D-05 5 2 2 0
Virial theorem: -V/T = 2.000684
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 6 -460.060950420 1.64D-03 -9.77D-06 5 2 2 0
Virial theorem: -V/T = 2.000692
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 7 -460.060950839 2.80D-04 -4.19D-07 5 2 2 0
Virial theorem: -V/T = 2.000694
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 8 -460.060950851 7.07D-05 -1.19D-08 5 2 2 0
Virial theorem: -V/T = 2.000694
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 9 -460.060950852 1.19D-05 -7.16D-10 5 2 2 0
Virial theorem: -V/T = 2.000694
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 10 -460.060950852 1.24D-06 -1.72D-11 5 2 2 0
Virial theorem: -V/T = 2.000694
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 11 -460.060950852 3.31D-07 -2.27D-13 5 2 2 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -460.060950851632 3.31D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.85947172 -10.57971786 -8.04629649 -1.07147633 -0.54942930
0.03385441 0.23622889 0.25276449 0.36147229 0.52378449
0.63756110 0.93673998 0.96569805 1.12121221 1.42092376
1.47389429 1.47828943 1.51154306 2.02891080 2.16267366
2.24007328 2.41098344 2.50150218 3.09365756 3.28517349
2 B1 -8.04495547 -0.46868760 0.30155995 0.42625624 0.71960965
1.13981880 1.44112454 1.56513700 1.66020592 1.92608105
2.31160710 2.67260016 3.92679513 4.01889872 4.09301591
4.30099156 4.49684853 4.58604947 6.00154425 6.23165592
6.77956264 8.54294357
3 B2 -8.04495547 -0.46868760 0.30155995 0.42625624 0.71960965
1.13981880 1.44112454 1.56513700 1.66020592 1.92608105
2.31160710 2.67260016 3.92679513 4.01889872 4.09301591
4.30099156 4.49684853 4.58604947 6.00154425 6.23165592
6.77956264 8.54294357
4 A2 0.52378449 1.47828943 1.51154306 2.16267366 3.93453781
3.94667273 4.01839286 4.31002936 6.18454304 8.11931310
8.71472381
E(LUMO) : 0.03385441 au (symmetry 1)
- E(HOMO) : -0.46868760 au (symmetry 3)
------------------------------------------
gap : 0.50254201 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.478 0.401
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.060950851632
@ Nuclear repulsion: 5.483870967742
@ Electronic energy: -465.544821819374
@ Final gradient norm: 0.000000330756
Date and time (Linux) : Wed Jan 22 19:24:22 2020
Host name : nazare086.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s -0.0000 -0.0004 -0.0002 0.1859 0.6021 0.6343 0.1294
2 H :s -0.0000 0.0000 -0.0002 -0.0058 -0.0201 0.0175 -0.2274
3 H :s -0.0000 0.0004 0.0001 -0.0468 -0.0439 -0.3474 2.1056
4 H :s -0.0000 0.0002 -0.0000 -0.0444 -0.0773 1.1694 -1.6283
5 H :pz -0.0000 -0.0001 -0.0002 -0.0013 0.0028 0.0234 -0.0699
6 H :pz 0.0001 0.0001 0.0004 0.0164 0.0078 -0.1035 0.2613
7 H :pz -0.0000 0.0002 -0.0000 0.0087 0.0266 0.0346 -0.1533
8 H :dxx -0.0000 -0.0000 0.0000 0.0002 0.0003 0.0030 -0.0103
9 H :dyy -0.0000 -0.0000 0.0000 0.0002 0.0003 0.0030 -0.0103
11 H :dxx -0.0000 -0.0000 -0.0000 0.0010 -0.0005 0.0248 -0.1292
12 H :dyy -0.0000 -0.0000 -0.0000 0.0010 -0.0005 0.0248 -0.1292
13 H :dzz 0.0000 0.0001 0.0001 0.0033 0.0033 0.0275 -0.1241
14 H :fxxz -0.0000 -0.0000 -0.0001 -0.0011 0.0001 0.0106 -0.0275
15 H :fyyz -0.0000 -0.0000 -0.0001 -0.0011 0.0001 0.0106 -0.0275
16 H :fzzz -0.0000 0.0000 -0.0000 -0.0009 0.0006 0.0095 -0.0266
17 Cl :s 1.0002 -0.0001 -0.0000 0.0001 -0.0002 -0.0002 -0.0057
18 Cl :s 0.0025 -1.0032 0.0015 -0.0013 -0.0074 -0.0083 -0.0984
19 Cl :s 0.0065 -0.0093 -0.0079 0.9648 -0.2033 -0.2356 -0.2063
20 Cl :s 0.0011 0.0093 -0.0009 0.0183 0.0183 0.0692 1.8089
21 Cl :s -0.0034 -0.0168 0.0011 -0.0353 -0.0062 0.3341 -1.4048
22 Cl :s -0.0015 0.0008 0.0021 -0.0116 -0.1236 -1.3164 -3.3136
23 Cl :pz -0.0023 -0.0049 0.9879 0.0014 0.0127 -0.1033 -0.0302
24 Cl :pz -0.0076 -0.0271 -0.0386 -0.0216 -0.7042 0.1735 0.1342
25 Cl :pz 0.0044 0.0171 0.0249 0.0102 0.0038 0.4846 0.1459
26 Cl :pz 0.0046 0.0172 0.0253 -0.0186 -0.0388 -0.8010 -0.1983
27 Cl :pz 0.0017 0.0062 0.0081 0.0051 0.0299 0.7379 0.0563
28 Cl :dxx -0.0006 0.0030 0.0012 -0.0004 -0.0078 -0.0084 0.0350
29 Cl :dyy -0.0006 0.0030 0.0012 -0.0004 -0.0078 -0.0084 0.0350
30 Cl :dzz -0.0006 -0.0001 -0.0011 0.0028 0.0177 0.0202 0.0928
31 Cl :dxx -0.0001 -0.0037 -0.0008 0.0024 0.0114 0.0221 0.2498
32 Cl :dyy -0.0001 -0.0037 -0.0008 0.0024 0.0114 0.0221 0.2498
33 Cl :dzz 0.0000 0.0048 0.0058 -0.0004 -0.0100 -0.0100 0.2106
34 Cl :dxx -0.0001 0.0011 0.0002 0.0039 0.0045 0.1176 0.6403
35 Cl :dyy -0.0001 0.0011 0.0002 0.0039 0.0045 0.1176 0.6403
36 Cl :dzz -0.0001 0.0009 0.0001 0.0051 0.0324 0.1148 0.7820
40 Cl :fxxz -0.0001 -0.0006 -0.0009 0.0030 0.0067 0.1059 0.0316
41 Cl :fyyz -0.0001 -0.0006 -0.0009 0.0030 0.0067 0.1059 0.0316
42 Cl :fzzz -0.0001 -0.0005 -0.0010 0.0012 0.0006 0.1101 0.0305
43 Cl :g500 -0.0000 0.0007 0.0002 0.0000 -0.0013 -0.0018 0.0126
44 Cl :g500 -0.0001 0.0014 0.0003 0.0001 -0.0026 -0.0036 0.0252
45 Cl :g500 -0.0001 0.0006 -0.0003 0.0007 0.0014 0.0034 0.0288
46 Cl :g500 -0.0000 0.0007 0.0002 0.0000 -0.0013 -0.0018 0.0126
47 Cl :g500 -0.0001 0.0006 -0.0003 0.0007 0.0014 0.0034 0.0288
48 Cl :g500 -0.0000 -0.0001 -0.0005 0.0009 0.0035 0.0051 0.0197
Orbital 8 9 10 11 12 13 14
1 H :s 0.0349 0.1982 0.0000 -0.2247 0.4148 0.9320 2.2999
2 H :s 0.1169 0.0407 -0.0000 -0.1861 -0.0352 -0.0866 1.4454
3 H :s -1.0691 -0.1163 -0.0000 1.7347 0.6860 0.9873 -7.0768
4 H :s 1.1178 -2.4195 -0.0000 -0.5820 -0.1784 1.8987 -0.0435
5 H :pz -0.0039 -0.1635 0.0000 -0.4804 0.1564 0.6809 -0.2530
6 H :pz -0.0013 0.5628 -0.0000 1.7550 -0.5936 -2.5234 0.9519
7 H :pz -0.1504 -0.6188 0.0000 -0.9676 0.9880 3.0475 -1.4176
8 H :dxx 0.0031 -0.0031 0.0011 -0.0053 0.0067 0.0128 0.0238
9 H :dyy 0.0031 -0.0031 -0.0011 -0.0053 0.0067 0.0128 0.0238
10 H :dzz 0.0053 -0.0021 0.0000 -0.0074 -0.0022 -0.0016 0.0339
11 H :dxx 0.0608 0.0053 -0.0072 -0.0967 0.0088 0.0177 0.5514
12 H :dyy 0.0608 0.0053 0.0072 -0.0967 0.0088 0.0177 0.5514
13 H :dzz 0.0476 -0.0438 -0.0000 -0.0552 0.0686 0.1773 0.4461
14 H :fxxz -0.0022 -0.0634 0.0006 -0.1747 0.0605 0.2494 -0.0900
15 H :fyyz -0.0022 -0.0634 -0.0006 -0.1747 0.0605 0.2494 -0.0900
16 H :fzzz 0.0003 -0.0581 0.0000 -0.1797 0.0588 0.2569 -0.0943
17 Cl :s -0.0113 0.0064 0.0000 -0.0033 0.0295 -0.0113 0.0033
18 Cl :s -0.1903 0.1104 0.0000 -0.0612 0.5636 -0.2177 0.0593
19 Cl :s -0.2326 0.1196 0.0000 -0.1481 2.1211 -0.8810 0.1873
20 Cl :s 3.8886 -2.4933 -0.0000 1.2099 -11.0544 5.1316 -1.4592
21 Cl :s -1.7613 -0.1927 0.0000 -0.9589 12.6969 -3.8722 1.8667
22 Cl :s -10.3246 10.0611 0.0000 -2.0526 13.4096 -12.3487 2.4661
23 Cl :pz 0.4148 0.9362 -0.0000 -0.5286 -0.3799 -0.1121 0.9143
24 Cl :pz 1.6288 3.7001 -0.0000 -1.8950 -0.9916 0.0044 2.8882
25 Cl :pz -2.0396 -4.1704 0.0000 2.3637 2.6965 1.5388 -5.1749
26 Cl :pz 3.6088 6.7922 0.0000 -3.9506 -5.4929 -3.3345 9.1073
27 Cl :pz -1.1731 -3.9315 0.0000 1.3192 0.9123 2.1265 -2.2191
28 Cl :dxx 0.1148 -0.0547 -0.0683 0.0818 -0.2873 0.1455 -0.0619
29 Cl :dyy 0.1148 -0.0547 0.0683 0.0818 -0.2873 0.1455 -0.0619
30 Cl :dzz 0.0987 -0.0901 0.0000 -0.0554 -0.2732 0.0313 0.0289
31 Cl :dxx 0.5132 -0.3558 -0.0531 0.1575 -1.4818 0.6850 -0.1326
32 Cl :dyy 0.5132 -0.3558 0.0531 0.1575 -1.4818 0.6850 -0.1326
33 Cl :dzz 0.5349 -0.3045 -0.0000 0.1677 -1.5220 0.8281 -0.3408
34 Cl :dxx 1.7644 -1.4902 -0.4864 0.6868 -3.3528 2.4045 -0.4342
35 Cl :dyy 1.7644 -1.4902 0.4864 0.6868 -3.3528 2.4045 -0.4342
36 Cl :dzz 1.8263 -1.2117 -0.0000 -0.0581 -3.9356 0.9036 0.0392
37 Cl :fxxz -0.0152 -0.0218 -0.0002 0.0082 0.0315 0.0321 -0.0450
38 Cl :fyyz -0.0152 -0.0218 0.0002 0.0082 0.0315 0.0321 -0.0450
39 Cl :fzzz -0.0086 -0.0075 -0.0000 0.0084 0.0193 0.0040 -0.0259
40 Cl :fxxz -0.4712 -0.8774 0.0040 0.5106 0.7406 0.4685 -1.2122
41 Cl :fyyz -0.4712 -0.8774 -0.0040 0.5106 0.7406 0.4685 -1.2122
42 Cl :fzzz -0.4936 -0.9394 0.0000 0.5351 0.7990 0.6027 -1.4207
43 Cl :g500 0.0308 -0.0143 0.0084 0.0096 -0.0829 0.0336 -0.0214
44 Cl :g500 0.0617 -0.0286 -0.0000 0.0192 -0.1658 0.0671 -0.0427
45 Cl :g500 0.0581 -0.0441 0.0071 0.0258 -0.1472 0.0684 -0.0065
46 Cl :g500 0.0308 -0.0143 -0.0084 0.0096 -0.0829 0.0336 -0.0214
47 Cl :g500 0.0581 -0.0441 -0.0071 0.0258 -0.1472 0.0684 -0.0065
48 Cl :g500 0.0272 -0.0266 0.0000 0.0053 -0.0702 0.0230 0.0152
Orbital 15
1 H :s -0.4809
2 H :s -0.6578
3 H :s 3.2807
4 H :s -0.6411
5 H :pz 0.7229
6 H :pz -2.8923
7 H :pz 1.8834
10 H :dzz -0.0151
11 H :dxx -0.1851
12 H :dyy -0.1851
13 H :dzz -0.2482
14 H :fxxz 0.2514
15 H :fyyz 0.2514
16 H :fzzz 0.2855
18 Cl :s 0.1488
19 Cl :s 0.5760
20 Cl :s -3.3616
21 Cl :s 3.0403
22 Cl :s 5.1220
23 Cl :pz 3.0033
24 Cl :pz 9.8438
25 Cl :pz -14.2553
26 Cl :pz 23.8658
27 Cl :pz -4.4269
28 Cl :dxx 0.0733
29 Cl :dyy 0.0733
30 Cl :dzz -0.3947
31 Cl :dxx -0.7080
32 Cl :dyy -0.7080
33 Cl :dzz 0.0591
34 Cl :dxx -1.3459
35 Cl :dyy -1.3459
36 Cl :dzz -1.2897
37 Cl :fxxz -0.0702
38 Cl :fyyz -0.0702
39 Cl :fzzz -0.0500
40 Cl :fxxz -3.0906
41 Cl :fyyz -3.0906
42 Cl :fzzz -3.2497
43 Cl :g500 0.0243
44 Cl :g500 0.0487
45 Cl :g500 -0.1048
46 Cl :g500 0.0243
47 Cl :g500 -0.1048
48 Cl :g500 -0.1162
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0000 -0.0042 0.0501 -0.4501 -0.6439 -0.1258 -0.5487
2 H :px 0.0001 0.0075 -0.1742 1.6192 2.3582 0.4778 2.0763
3 H :px 0.0001 -0.0195 0.1005 -0.9465 -1.5707 -0.1585 -0.2974
4 H :dxz -0.0000 -0.0002 -0.0001 -0.0020 0.0018 -0.0007 -0.0157
5 H :dxz 0.0001 -0.0032 -0.0082 0.0070 -0.0075 0.0312 0.1449
6 H :fxxx -0.0000 -0.0012 0.0188 -0.1683 -0.2396 -0.0486 -0.2099
7 H :fxyy -0.0000 -0.0012 0.0188 -0.1683 -0.2396 -0.0486 -0.2099
8 H :fxzz -0.0000 -0.0015 0.0177 -0.1690 -0.2450 -0.0468 -0.2112
9 Cl :px 1.0017 0.0069 -1.2347 -0.1642 -0.0828 3.2812 -0.2588
10 Cl :px 0.0016 -0.9524 -4.7452 -0.5654 -0.2597 10.5262 -0.8812
11 Cl :px -0.0045 -0.0268 5.3571 0.6871 0.4010 -15.8527 1.1118
12 Cl :px -0.0033 0.0261 -8.4715 -1.0316 -0.7059 26.1590 -1.6172
13 Cl :px -0.0007 -0.0352 3.2543 0.6284 0.5960 -4.8377 0.3866
14 Cl :dxz -0.0029 0.0028 -0.0052 0.1152 -0.1195 -0.0132 -0.7335
15 Cl :dxz 0.0081 -0.0017 -0.0052 0.0055 -0.0747 0.0180 1.2955
16 Cl :dxz -0.0001 0.0074 -0.0408 0.5255 -0.9867 -0.0043 0.9181
17 Cl :fxxx 0.0004 0.0008 0.0167 0.0031 0.0033 -0.0661 0.0074
18 Cl :fxyy 0.0004 0.0008 0.0167 0.0031 0.0033 -0.0661 0.0074
19 Cl :fxzz 0.0007 -0.0005 0.0152 -0.0051 -0.0050 -0.0665 -0.0156
20 Cl :fxxx 0.0003 -0.0032 1.1436 0.1362 0.0889 -3.5963 0.1622
21 Cl :fxyy 0.0003 -0.0032 1.1436 0.1362 0.0889 -3.5963 0.1622
22 Cl :fxzz 0.0001 -0.0079 1.1456 0.1519 0.1019 -3.6002 0.5036
23 Cl :g500 -0.0008 0.0003 0.0015 -0.0016 0.0135 -0.0049 -0.2447
24 Cl :g500 -0.0008 0.0003 0.0015 -0.0016 0.0135 -0.0049 -0.2447
25 Cl :g500 -0.0008 0.0004 0.0005 0.0018 0.0106 -0.0029 -0.2422
Orbital 8 9 10 11 12
1 H :px 0.0000 0.6600 -2.1475 -0.0874 0.2642
2 H :px -0.0000 -2.5390 8.1780 0.3183 -1.0063
3 H :px -0.0000 1.0777 -1.6123 -0.1413 0.9678
4 H :dxz -0.0000 0.0161 0.0128 0.0088 -0.1381
5 H :dxz -0.0000 -0.1054 -0.1150 -0.0690 1.3180
6 H :fxxx -0.0009 0.2445 -0.8168 -0.0345 0.1001
7 H :fxyy 0.0026 0.2445 -0.8168 -0.0345 0.1001
8 H :fxzz 0.0000 0.2700 -0.8080 -0.0277 0.0904
9 Cl :px 0.0000 0.0994 -0.3012 1.0126 -0.3577
10 Cl :px 0.0000 0.3777 -1.0124 4.6893 -1.1096
11 Cl :px -0.0000 -0.6156 1.5087 -11.4373 0.7101
12 Cl :px -0.0000 1.2866 -2.5531 30.8437 0.5560
13 Cl :px -0.0000 -0.4393 0.6552 -2.7238 0.1502
14 Cl :dxz -0.0000 -0.5774 0.1075 0.0163 0.0617
15 Cl :dxz 0.0000 0.9836 -0.1329 -0.0464 0.0026
16 Cl :dxz -0.0000 0.8984 -0.1549 -0.0836 0.8008
17 Cl :fxxx 0.0216 -0.0159 0.0012 -0.1835 -0.0242
18 Cl :fxyy -0.0649 -0.0159 0.0012 -0.1835 -0.0242
19 Cl :fxzz 0.0000 0.0354 0.0353 -0.1827 0.0354
20 Cl :fxxx -0.2167 -0.0431 0.4236 -4.2140 0.0472
21 Cl :fxyy 0.6501 -0.0431 0.4236 -4.2140 0.0472
22 Cl :fxzz -0.0000 -0.7004 0.0728 -4.1533 -0.6176
23 Cl :g500 0.0006 -0.1831 0.0299 0.0073 0.0108
24 Cl :g500 -0.0017 -0.1831 0.0299 0.0073 0.0108
25 Cl :g500 -0.0000 -0.1864 0.0112 0.0097 -0.0575
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0000 -0.0042 0.0501 -0.4501 -0.6439 -0.1258 -0.5487
2 H :py 0.0001 0.0075 -0.1742 1.6192 2.3582 0.4778 2.0763
3 H :py 0.0001 -0.0195 0.1005 -0.9465 -1.5707 -0.1585 -0.2974
4 H :dyz -0.0000 -0.0002 -0.0001 -0.0020 0.0018 -0.0007 -0.0157
5 H :dyz 0.0001 -0.0032 -0.0082 0.0070 -0.0075 0.0312 0.1449
6 H :fxxy -0.0000 -0.0012 0.0188 -0.1683 -0.2396 -0.0486 -0.2099
7 H :fyyy -0.0000 -0.0012 0.0188 -0.1683 -0.2396 -0.0486 -0.2099
8 H :fyzz -0.0000 -0.0015 0.0177 -0.1690 -0.2450 -0.0468 -0.2112
9 Cl :py 1.0017 0.0069 -1.2347 -0.1642 -0.0828 3.2812 -0.2588
10 Cl :py 0.0016 -0.9524 -4.7452 -0.5654 -0.2597 10.5262 -0.8812
11 Cl :py -0.0045 -0.0268 5.3571 0.6871 0.4010 -15.8527 1.1118
12 Cl :py -0.0033 0.0261 -8.4715 -1.0316 -0.7059 26.1590 -1.6172
13 Cl :py -0.0007 -0.0352 3.2543 0.6284 0.5960 -4.8377 0.3866
14 Cl :dyz -0.0029 0.0028 -0.0052 0.1152 -0.1195 -0.0132 -0.7335
15 Cl :dyz 0.0081 -0.0017 -0.0052 0.0055 -0.0747 0.0180 1.2955
16 Cl :dyz -0.0001 0.0074 -0.0408 0.5255 -0.9867 -0.0043 0.9181
17 Cl :fxxy 0.0004 0.0008 0.0167 0.0031 0.0033 -0.0661 0.0074
18 Cl :fyyy 0.0004 0.0008 0.0167 0.0031 0.0033 -0.0661 0.0074
19 Cl :fyzz 0.0007 -0.0005 0.0152 -0.0051 -0.0050 -0.0665 -0.0156
20 Cl :fxxy 0.0003 -0.0032 1.1436 0.1362 0.0889 -3.5963 0.1622
21 Cl :fyyy 0.0003 -0.0032 1.1436 0.1362 0.0889 -3.5963 0.1622
22 Cl :fyzz 0.0001 -0.0079 1.1456 0.1519 0.1019 -3.6002 0.5036
23 Cl :g500 -0.0008 0.0003 0.0015 -0.0016 0.0135 -0.0049 -0.2447
24 Cl :g500 -0.0008 0.0003 0.0015 -0.0016 0.0135 -0.0049 -0.2447
25 Cl :g500 -0.0008 0.0004 0.0005 0.0018 0.0106 -0.0029 -0.2422
Orbital 8 9 10 11 12
1 H :py 0.0000 0.6600 -2.1475 -0.0874 0.2642
2 H :py -0.0000 -2.5390 8.1780 0.3183 -1.0063
3 H :py -0.0000 1.0777 -1.6123 -0.1413 0.9678
4 H :dyz -0.0000 0.0161 0.0128 0.0088 -0.1381
5 H :dyz -0.0000 -0.1054 -0.1150 -0.0690 1.3180
6 H :fxxy 0.0026 0.2445 -0.8168 -0.0345 0.1001
7 H :fyyy -0.0009 0.2445 -0.8168 -0.0345 0.1001
8 H :fyzz 0.0000 0.2700 -0.8080 -0.0277 0.0904
9 Cl :py 0.0000 0.0994 -0.3012 1.0126 -0.3577
10 Cl :py 0.0000 0.3777 -1.0124 4.6893 -1.1096
11 Cl :py -0.0000 -0.6156 1.5087 -11.4373 0.7101
12 Cl :py -0.0000 1.2866 -2.5531 30.8437 0.5560
13 Cl :py -0.0000 -0.4393 0.6552 -2.7238 0.1502
14 Cl :dyz -0.0000 -0.5774 0.1075 0.0163 0.0617
15 Cl :dyz 0.0000 0.9836 -0.1329 -0.0464 0.0026
16 Cl :dyz -0.0000 0.8984 -0.1549 -0.0836 0.8008
17 Cl :fxxy -0.0649 -0.0159 0.0012 -0.1835 -0.0242
18 Cl :fyyy 0.0216 -0.0159 0.0012 -0.1835 -0.0242
19 Cl :fyzz 0.0000 0.0354 0.0353 -0.1827 0.0354
20 Cl :fxxy 0.6501 -0.0431 0.4236 -4.2140 0.0472
21 Cl :fyyy -0.2167 -0.0431 0.4236 -4.2140 0.0472
22 Cl :fyzz -0.0000 -0.7004 0.0728 -4.1533 -0.6176
23 Cl :g500 -0.0017 -0.1831 0.0299 0.0073 0.0108
24 Cl :g500 0.0006 -0.1831 0.0299 0.0073 0.0108
25 Cl :g500 -0.0000 -0.1864 0.0112 0.0097 -0.0575
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy -0.0023 -0.0148 0.0362 -0.1372 0.0086 0.0000 -0.0002
2 H :dxy 0.0144 0.0953 -0.2462 1.0623 -0.1724 0.0000 0.0599
3 H :fxyz -0.0011 -0.0054 -0.0030 -0.0092 0.1322 0.0000 -0.0090
4 Cl :dxy 0.1367 -0.9013 -0.2046 0.0747 -0.0971 0.0000 -0.3694
5 Cl :dxy 0.1063 1.5693 0.3726 -0.1420 -0.5467 -0.0000 -2.4124
6 Cl :dxy 0.9728 0.9790 0.2715 -0.2239 -0.1127 0.0000 -0.6096
7 Cl :fxyz 0.0004 0.0229 -0.0956 -0.0157 -0.1197 0.0000 0.0728
8 Cl :fxyz -0.0081 -0.1936 0.9605 0.4451 0.0421 -0.0000 -0.0258
9 Cl :g500 -0.0168 -0.2911 -0.0681 0.0205 -0.0098 -0.2887 0.4434
10 Cl :g500 -0.0168 -0.2911 -0.0681 0.0205 -0.0098 0.2887 0.4434
11 Cl :g500 -0.0143 -0.2920 -0.0747 0.0712 0.7154 0.0000 0.2710
Orbital 8 9 10
1 H :dxy 0.0010 0.0442 -1.2337
2 H :dxy -0.1288 0.0642 0.6436
3 H :fxyz 0.0410 1.0041 0.0595
4 Cl :dxy 0.0188 0.0819 -0.0103
5 Cl :dxy 0.0763 -0.1788 0.0289
6 Cl :dxy 0.0434 -0.0396 -0.0743
7 Cl :fxyz 1.2608 -0.1012 -0.0532
8 Cl :fxyz -0.7189 0.1876 0.1120
9 Cl :g500 -0.0265 0.0413 0.0087
10 Cl :g500 -0.0265 0.0413 0.0087
11 Cl :g500 0.0508 -0.1451 -0.0450
Total CPU time used in SIRIUS : 1.55 seconds
Total wall time used in SIRIUS : 0.42 seconds
Date and time (Linux) : Wed Jan 22 19:24:22 2020
Host name : nazare086.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster MP2 energy : -460.4202340761056576
Iter. 1: Coupled cluster CC2 energy : -460.4201900034462938
Iter. 2: Coupled cluster CC2 energy : -460.4218232645974354
Iter. 3: Coupled cluster CC2 energy : -460.4220053399585026
Iter. 4: Coupled cluster CC2 energy : -460.4219606708894617
Iter. 5: Coupled cluster CC2 energy : -460.4219606464536696
Iter. 6: Coupled cluster CC2 energy : -460.4219629300542351
Iter. 7: Coupled cluster CC2 energy : -460.4219626292108387
Iter. 8: Coupled cluster CC2 energy : -460.4219625256820905
Iter. 9: Coupled cluster CC2 energy : -460.4219625512137100
Iter. 10: Coupled cluster CC2 energy : -460.4219625528354527
CC2 energy converged to within 0.10D-07 is -460.421962552835
Final 2-norm of the CC vector function: 2.99220076D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0609508516
Total MP2 energy: -460.4202340761
Total CC2 energy: -460.4219625528
+--------------------------------------------+
! 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: 108415
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.173
Start vector guessed from diagonal
... selected element no.239
Start vector guessed from diagonal
... selected element no.285
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3598337490 9.7915743967
2 0.4984399928 13.5632421507
3 0.5277709558 14.3613782532
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.062128803801045
@@ 1 2 -459.923522560000208
@@ 1 3 -459.894191597034137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8651 %
Double Excitation Contribution : 3.1349 %
||T1||/||T2|| : 5.5587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.940954 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.058061 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.035519 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.044054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.196840
Printed all double excitations greater than 0.035411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8400 %
Double Excitation Contribution : 3.1600 %
||T1||/||T2|| : 5.5358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.675131 |
| 3 3 | 1 2 | 285 | | -0.675131 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.046372 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.046372 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.046967 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.046967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.196815
Printed all double excitations greater than 0.035553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3091 %
Double Excitation Contribution : 3.6909 %
||T1||/||T2|| : 5.1082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 174 | | -0.713857 |
| 1 1 | 3 5 | 175 | | -0.319161 |
| 2 2 | 1 2 | 239 | | -0.341624 |
| 2 2 | 2 2 | 240 | | 0.203663 |
| 3 3 | 1 2 | 285 | | -0.341624 |
| 3 3 | 2 2 | 286 | | 0.203663 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.042394 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.045001 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.045001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.196274
Printed all double excitations greater than 0.038423
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.173
Start vector guessed from diagonal
... selected element no.239
Start vector guessed from diagonal
... selected element no.285
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2104478078 5.7265761547
2 0.4653873391 12.6638336900
3 0.4847302920 13.1901822133
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.211514745016075
@@ 1 2 -459.956575213760743
@@ 1 3 -459.937232260853591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4808 %
Double Excitation Contribution (+/-): 0.1407 % / 0.3785 %
||T1||/||T2|| : 13.8415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.931420 |
| 1 1 | 2 5 | 174 | | 0.283415 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.014969 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.015547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0970 %
Double Excitation Contribution (+/-): 0.3466 % / 0.5564 %
||T1||/||T2|| : 10.4757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.659478 |
| 2 2 | 2 2 | 240 | | -0.207109 |
| 3 3 | 1 2 | 285 | | 0.659478 |
| 3 3 | 2 2 | 286 | | -0.207109 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.023177 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.023177 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199095
Printed all double excitations greater than 0.019005
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9410 %
Double Excitation Contribution (+/-): 0.3032 % / 0.7558 %
||T1||/||T2|| : 9.6660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.667737 |
| 2 2 | 2 2 | 240 | | 0.204859 |
| 3 3 | 1 2 | 285 | | 0.667737 |
| 3 3 | 2 2 | 286 | | -0.204859 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.022643 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.022643 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.035065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020581
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.159
Start vector guessed from diagonal
... selected element no.160
Start vector guessed from diagonal
... selected element no.161
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1914670683 5.2100839587
2 0.4248549303 11.5608907422
3 0.4648808159 12.6500504925
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.230495484548328
@@ 2 2 -459.997107622523686
@@ 2 3 -459.957081736964255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3388 %
Double Excitation Contribution : 4.6612 %
||T1||/||T2|| : 4.5226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.945521 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.116690 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.052605 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.045603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.195283
Printed all double excitations greater than 0.043180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5631 %
Double Excitation Contribution : 4.4369 %
||T1||/||T2|| : 4.6409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.918534 |
| 1 2 | 3 2 | 161 | | 0.249723 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.053296 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.093292 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.076393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.195513
Printed all double excitations greater than 0.042128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9595 %
Double Excitation Contribution : 4.0405 %
||T1||/||T2|| : 4.8733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.222638 |
| 1 2 | 3 2 | 161 | | 0.942950 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.041228 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.056601 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.072190 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.048764 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.055510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195918
Printed all double excitations greater than 0.040202
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.159
Start vector guessed from diagonal
... selected element no.160
Start vector guessed from diagonal
... selected element no.161
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1724512826 4.6926381093
2 0.4090469581 11.1307339379
3 0.4561915998 12.4136048954
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.249511270198525
@@ 2 2 -460.012915594693027
@@ 2 3 -459.965770953040362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8357 %
Double Excitation Contribution (+/-): 0.2266 % / 0.9377 %
||T1||/||T2|| : 9.2135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.954106 |
| 1 2 | 2 2 | 160 | | 0.210916 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.048465 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.024426 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.025222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.021581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7254 %
Double Excitation Contribution (+/-): 0.3841 % / 0.8905 %
||T1||/||T2|| : 8.8007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.896349 |
| 1 2 | 3 2 | 161 | | 0.334440 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.025159 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.037487 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.042578 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.024921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.198721
Printed all double excitations greater than 0.022580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6095 %
Double Excitation Contribution (+/-): 0.4298 % / 0.9607 %
||T1||/||T2|| : 8.4212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.295530 |
| 1 2 | 3 2 | 161 | | 0.927532 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.023731 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.028413 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.031060 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.030537 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.026875 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.027067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198605
Printed all double excitations greater than 0.023584
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.181
Start vector guessed from diagonal
... selected element no.182
Start vector guessed from diagonal
... selected element no.183
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1914670683 5.2100839587
2 0.4248549303 11.5608907422
3 0.4648808159 12.6500504925
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.230495484548328
@@ 3 2 -459.997107622523686
@@ 3 3 -459.957081736964255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3388 %
Double Excitation Contribution : 4.6612 %
||T1||/||T2|| : 4.5226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.945521 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.045603 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.116690 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.052605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.195283
Printed all double excitations greater than 0.043180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5631 %
Double Excitation Contribution : 4.4369 %
||T1||/||T2|| : 4.6409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.918534 |
| 1 3 | 3 2 | 183 | | 0.249723 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.053296 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.076393 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.093292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.195513
Printed all double excitations greater than 0.042128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9595 %
Double Excitation Contribution : 4.0405 %
||T1||/||T2|| : 4.8733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.222638 |
| 1 3 | 3 2 | 183 | | 0.942950 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.056601 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.041228 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.048764 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.055510 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.072190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195918
Printed all double excitations greater than 0.040202
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.181
Start vector guessed from diagonal
... selected element no.182
Start vector guessed from diagonal
... selected element no.183
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1724512826 4.6926381093
2 0.4090469581 11.1307339379
3 0.4561915998 12.4136048954
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.249511270198582
@@ 3 2 -460.012915594693027
@@ 3 3 -459.965770953040362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8357 %
Double Excitation Contribution (+/-): 0.2266 % / 0.9377 %
||T1||/||T2|| : 9.2135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.954106 |
| 1 3 | 2 2 | 182 | | 0.210916 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.025222 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.048465 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.024426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.021581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7254 %
Double Excitation Contribution (+/-): 0.3841 % / 0.8905 %
||T1||/||T2|| : 8.8007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.896349 |
| 1 3 | 3 2 | 183 | | 0.334440 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.025159 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.024921 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.037487 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.042578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.198721
Printed all double excitations greater than 0.022580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6095 %
Double Excitation Contribution (+/-): 0.4298 % / 0.9607 %
||T1||/||T2|| : 8.4212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.295530 |
| 1 3 | 3 2 | 183 | | 0.927532 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.023731 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.028413 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.030537 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.026875 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.027067 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.031060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198605
Printed all double excitations greater than 0.023584
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4984398923 13.5632394148
2 0.5006833862 13.6242879907
3 0.5488012396 14.9336413867
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.923522660539277
@@ 4 2 -459.921279166587567
@@ 4 3 -459.873161313197670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3468 %
Double Excitation Contribution : 3.6532 %
||T1||/||T2|| : 5.1355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.673417 |
| 3 2 | 1 2 | 79 | | 0.673401 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.046247 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050165 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.043531 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.046249 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.043532 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.196313
Printed all double excitations greater than 0.038227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4826 %
Double Excitation Contribution : 3.5174 %
||T1||/||T2|| : 5.2373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.666023 |
| 3 2 | 1 2 | 79 | | 0.666024 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.046268 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.040969 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.040969 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.046268 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.040969 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.040969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.196451
Printed all double excitations greater than 0.037510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7234 %
Double Excitation Contribution : 3.2766 %
||T1||/||T2|| : 5.4332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.659215 |
| 3 2 | 2 2 | 80 | | -0.659236 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.039658 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.039657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.196696
Printed all double excitations greater than 0.036203
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4847293865 13.1901575735
2 0.5021628856 13.6645472167
3 0.5277154246 14.3598671717
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.937233166349131
@@ 4 2 -459.919799667212260
@@ 4 3 -459.894247128259224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9410 %
Double Excitation Contribution (+/-): 0.3032 % / 0.7558 %
||T1||/||T2|| : 9.6658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.667732 |
| 2 3 | 2 2 | 126 | | -0.204871 |
| 3 2 | 1 2 | 79 | | 0.667736 |
| 3 2 | 2 2 | 80 | | -0.204879 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.022636 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.022638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020582
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7972 %
Double Excitation Contribution (+/-): 0.3221 % / 0.8807 %
||T1||/||T2|| : 9.0630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.676852 |
| 3 2 | 1 2 | 79 | | -0.676850 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.023489 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024214 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.023490 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.198794
Printed all double excitations greater than 0.021935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0756 %
Double Excitation Contribution (+/-): 0.2580 % / 0.6664 %
||T1||/||T2|| : 10.3525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.202991 |
| 2 3 | 2 2 | 126 | | 0.655106 |
| 3 2 | 1 2 | 79 | | 0.203010 |
| 3 2 | 2 2 | 80 | | 0.655140 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.004329 |
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.003992 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.004330 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004870 |
| 3 2 1 1 | 3 2 5 4 | 95 71 | (-) 15705 | 0.003998 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.003918 |
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.003992 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004870 |
| 3 2 1 1 | 2 3 4 5 | 71 95 | (-) 21033 | -0.003997 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.003918 |
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | -0.003940 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008906 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | (-) 15774 | -0.003854 |
| 1 2 3 1 | 33 2 1 4 | 170 71 | (-) 15780 | 0.005166 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.006019 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.013012 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.005653 |
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.005995 |
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.004232 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.006258 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.005546 |
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | 0.003939 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.006018 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.013011 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.005653 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.006258 |
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.005995 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.005545 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008905 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | (-) 41326 | 0.003854 |
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.004232 |
| 3 1 1 2 | 2 34 4 2 | 71 192 | (-) 42664 | 0.005166 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | (-) 28257 | 0.004387 |
| 1 1 3 2 | 34 12 1 1 | 171 127 | (-) 28269 | 0.004612 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004397 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.009184 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | (-) 40353 | -0.004386 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | -0.004119 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | 0.008235 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.009184 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.005529 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | -0.004118 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004066 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004397 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | -0.004567 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.004066 |
| 1 1 3 2 | 27 35 1 2 | 164 193 | (+) 42980 | -0.003864 |
| 1 1 3 2 | 33 35 2 2 | 213 193 | (-) 43029 | 0.004612 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.003904 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.004530 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.019009 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.018241 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.007657 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.008433 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007477 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.008163 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004180 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | 0.004366 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.007221 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.012094 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (+) 74463 | -0.004020 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.005250 |
| 4 1 1 1 | 2 41 1 4 | 2 170 | (-) 74574 | -0.003959 |
| 4 1 1 1 | 9 1 2 5 | 20 173 | (-) 75033 | 0.003871 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | -0.004028 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.006543 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.015146 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007132 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004081 |
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | 0.004432 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.005795 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.007898 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.005502 |
| 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.005364 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006292 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007162 |
| 2 1 3 1 | 10 37 2 4 | 134 166 | (-) 74118 | -0.004319 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.011119 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004415 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006548 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.005515 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.003904 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.004530 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.005794 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.006541 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.019011 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.018244 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.007655 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.008432 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007476 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.008161 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004180 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | 0.004366 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007132 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004081 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.007217 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.012088 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (+) 88585 | -0.004018 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.005248 |
| 4 3 1 3 | 8 8 3 1 | 30 269 | (-) 89155 | 0.003871 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.007897 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.011117 |
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | 0.004432 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.005500 |
| 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.005364 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006292 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.007162 |
| 2 3 3 3 | 20 1 2 1 | 144 262 | (-) 88240 | -0.004319 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006548 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.005514 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.015144 |
| 2 3 3 3 | 12 4 1 1 | 113 265 | (-) 88650 | -0.003958 |
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004415 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | -0.004028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199073
Printed all double excitations greater than 0.003846
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster RSTAR energy : -460.4219625528354527
Iter. 1: Coupled cluster CCSD energy : -460.4308451786145042
Iter. 2: Coupled cluster CCSD energy : -460.4369961890226364
Iter. 3: Coupled cluster CCSD energy : -460.4369225766262730
Iter. 4: Coupled cluster CCSD energy : -460.4369059133554174
Iter. 5: Coupled cluster CCSD energy : -460.4369278225440212
Iter. 6: Coupled cluster CCSD energy : -460.4369305861680459
Iter. 7: Coupled cluster CCSD energy : -460.4369296603471753
Iter. 8: Coupled cluster CCSD energy : -460.4369302056401239
Iter. 9: Coupled cluster CCSD energy : -460.4369301541248092
Iter. 10: Coupled cluster CCSD energy : -460.4369301158844792
Iter. 11: Coupled cluster CCSD energy : -460.4369301181253604
CCSD energy converged to within 0.10D-07 is -460.436930118125
Final 2-norm of the CC vector function: 5.77293122D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0609508516
Total RSTAR energy: -460.4219625528
Total CCSD energy: -460.4369301181
+--------------------------------------------+
! 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: 108415
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 0.3577904348 9.7359729885
2 0.4958124954 13.4917443082
3 0.5256498211 14.3036592428
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.079139683306948
@@ 1 2 -459.941117622732122
@@ 1 3 -459.911280296992174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8091 %
Double Excitation Contribution : 5.1909 %
||T1||/||T2|| : 4.2737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.924855 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.103155 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.050209 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.047936 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.051056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.194740
Printed all double excitations greater than 0.045567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7972 %
Double Excitation Contribution : 4.2028 %
||T1||/||T2|| : 4.7742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.670849 |
| 3 3 | 1 2 | 285 | | -0.670849 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.050653 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.050653 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.050090 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.050090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.195752
Printed all double excitations greater than 0.041002
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3923 %
Double Excitation Contribution : 5.6077 %
||T1||/||T2|| : 4.1027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 174 | | -0.739931 |
| 1 1 | 3 5 | 175 | | -0.325900 |
| 2 2 | 1 2 | 239 | | -0.291804 |
| 2 2 | 2 2 | 240 | | 0.203658 |
| 3 3 | 1 2 | 285 | | -0.291804 |
| 3 3 | 2 2 | 286 | | 0.203658 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.070631 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.063612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.194311
Printed all double excitations greater than 0.047361
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
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 0.2094152783 5.6984795980
2 0.4635390213 12.6135384044
3 0.4826268643 13.1329450351
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.227514839798062
@@ 1 2 -459.973391096843159
@@ 1 3 -459.954303253803516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3122 %
Double Excitation Contribution (+/-): 0.1450 % / 0.5428 %
||T1||/||T2|| : 12.0166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.929852 |
| 1 1 | 2 5 | 174 | | 0.285515 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.016978 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.018984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199311
Printed all double excitations greater than 0.016586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9188 %
Double Excitation Contribution (+/-): 0.3318 % / 0.7494 %
||T1||/||T2|| : 9.5652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.654139 |
| 2 2 | 2 2 | 240 | | -0.220766 |
| 3 3 | 1 2 | 285 | | 0.654139 |
| 3 3 | 2 2 | 286 | | -0.220766 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.026942 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.026942 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198916
Printed all double excitations greater than 0.020796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7529 %
Double Excitation Contribution (+/-): 0.2488 % / 0.9982 %
||T1||/||T2|| : 8.8988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.665498 |
| 2 2 | 2 2 | 240 | | 0.208715 |
| 3 3 | 1 2 | 285 | | 0.665498 |
| 3 3 | 2 2 | 286 | | -0.208715 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.026327 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.026327 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.035457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198749
Printed all double excitations greater than 0.022334
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
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 0.1850913796 5.0365926454
2 0.4242397086 11.5441497077
3 0.4655311931 12.6677481582
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.251838738484480
@@ 2 2 -460.012690409529512
@@ 2 3 -459.971398924987284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6540 %
Double Excitation Contribution : 8.3460 %
||T1||/||T2|| : 3.3139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.922977 |
| 1 2 | 2 2 | 160 | | 0.197682 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.181481 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.077385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.191472
Printed all double excitations greater than 0.057779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4504 %
Double Excitation Contribution : 5.5496 %
||T1||/||T2|| : 4.1255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.890297 |
| 1 2 | 3 2 | 161 | | 0.306951 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.102429 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.074051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.194371
Printed all double excitations greater than 0.047115
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2707 %
Double Excitation Contribution : 4.7293 %
||T1||/||T2|| : 4.4883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.269750 |
| 1 2 | 3 2 | 161 | | 0.921790 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.053948 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.072654 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.055439 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.051273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.195213
Printed all double excitations greater than 0.043494
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
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 0.1686006434 4.5878568849
2 0.4079547782 11.1010142087
3 0.4573557963 12.4452842932
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.268329474752932
@@ 2 2 -460.028975339968554
@@ 2 3 -459.979574321845405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1073 %
Double Excitation Contribution (+/-): 0.1680 % / 1.7247 %
||T1||/||T2|| : 7.1996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.947243 |
| 1 2 | 2 2 | 160 | | 0.222247 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.078719 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.037792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198098
Printed all double excitations greater than 0.027515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5145 %
Double Excitation Contribution (+/-): 0.3037 % / 1.1818 %
||T1||/||T2|| : 8.1435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.872792 |
| 1 2 | 3 2 | 161 | | 0.381779 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.030116 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.051087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.024376
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5548 %
Double Excitation Contribution (+/-): 0.3141 % / 1.1312 %
||T1||/||T2|| : 8.2579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.333469 |
| 1 2 | 3 2 | 161 | | 0.907015 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.027020 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.031419 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.025087 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.029699 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.025634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.024044
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
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 0.1850913796 5.0365926454
2 0.4242397086 11.5441497077
3 0.4655311931 12.6677481582
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.251838738484253
@@ 3 2 -460.012690409529114
@@ 3 3 -459.971398924986943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6540 %
Double Excitation Contribution : 8.3460 %
||T1||/||T2|| : 3.3139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.922977 |
| 1 3 | 2 2 | 182 | | 0.197682 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.181481 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.077385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.191472
Printed all double excitations greater than 0.057779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4504 %
Double Excitation Contribution : 5.5496 %
||T1||/||T2|| : 4.1255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.890297 |
| 1 3 | 3 2 | 183 | | 0.306951 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.074051 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.102429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.194371
Printed all double excitations greater than 0.047115
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2707 %
Double Excitation Contribution : 4.7293 %
||T1||/||T2|| : 4.4883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.269750 |
| 1 3 | 3 2 | 183 | | 0.921790 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.053948 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.055439 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.051273 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.072654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.195213
Printed all double excitations greater than 0.043494
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
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 0.1686006434 4.5878568849
2 0.4079547782 11.1010142087
3 0.4573557963 12.4452842932
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.268329474752591
@@ 3 2 -460.028975339968270
@@ 3 3 -459.979574321845064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1073 %
Double Excitation Contribution (+/-): 0.1680 % / 1.7247 %
||T1||/||T2|| : 7.1996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.947243 |
| 1 3 | 2 2 | 182 | | 0.222247 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.078719 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.037792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198098
Printed all double excitations greater than 0.027515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5145 %
Double Excitation Contribution (+/-): 0.3037 % / 1.1818 %
||T1||/||T2|| : 8.1435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.872792 |
| 1 3 | 3 2 | 183 | | 0.381779 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.030116 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.051087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.024376
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5548 %
Double Excitation Contribution (+/-): 0.3141 % / 1.1312 %
||T1||/||T2|| : 8.2579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.333469 |
| 1 3 | 3 2 | 183 | | 0.907015 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.027020 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.025087 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.029699 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.025634 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.031419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.024044
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
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 0.4958122830 13.4917385293
2 0.4978184562 13.5463292794
3 0.5444546091 14.8153635530
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.941117835104194
@@ 4 2 -459.939111661891673
@@ 4 3 -459.892475509029225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2476 %
Double Excitation Contribution : 4.7524 %
||T1||/||T2|| : 4.4768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.668924 |
| 3 2 | 1 2 | 79 | | 0.668924 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.050507 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.055171 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.044722 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.050507 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.044722 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.055171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.195190
Printed all double excitations greater than 0.043600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4041 %
Double Excitation Contribution : 4.5959 %
||T1||/||T2|| : 4.5561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.660984 |
| 3 2 | 1 2 | 79 | | 0.660984 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.050991 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.050991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.195350
Printed all double excitations greater than 0.042876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4707 %
Double Excitation Contribution : 4.5293 %
||T1||/||T2|| : 4.5911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.651498 |
| 3 2 | 2 2 | 80 | | -0.651502 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.008729 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.008729 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009747 |
| 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | 0.010601 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.009897 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009747 |
| 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | -0.010601 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.009897 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | 0.012464 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.009375 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.032723 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.015630 |
| 1 2 3 1 | 33 2 1 4 | 170 71 | 15780 | 0.015422 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.032723 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.015422 |
| 1 2 3 1 | 26 3 1 4 | 163 72 | 15996 | -0.009594 |
| 1 2 3 1 | 33 3 2 4 | 213 72 | 16046 | 0.009594 |
| 1 2 3 1 | 34 2 1 5 | 171 94 | 20910 | -0.016299 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.016299 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | 0.014909 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.032723 |
| 3 1 1 2 | 3 12 4 1 | 72 127 | 28170 | -0.009594 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.015422 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.016299 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | -0.012464 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | -0.014909 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.009375 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.032723 |
| 3 1 1 2 | 3 27 4 2 | 72 185 | 41104 | -0.009594 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.015630 |
| 3 1 1 2 | 2 34 4 2 | 71 192 | 42664 | 0.015422 |
| 3 1 1 2 | 2 35 5 2 | 94 193 | 42910 | -0.016299 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.029972 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | 0.010010 |
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.010617 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | 28267 | 0.009424 |
| 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | 0.010741 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | -0.029972 |
| 1 1 3 2 | 33 23 1 2 | 170 181 | 40310 | -0.010741 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.029972 |
| 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | -0.010741 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | 0.010010 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | -0.010010 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.010617 |
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.010617 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | -0.029972 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | 0.010010 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.010617 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | 0.009423 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | 0.009423 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | 42583 | -0.009423 |
| 1 1 3 2 | 22 34 1 2 | 159 192 | 42752 | -0.010741 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.010329 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.010585 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.037651 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.017128 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.018093 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.010704 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.010329 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.027290 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.011384 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.009200 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.010276 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.015435 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.020933 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.011262 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.014896 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.036677 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.018019 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.015435 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.008755 |
| 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | 0.010295 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.020933 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.011262 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.010329 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.014896 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.010768 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.016142 |
| 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | -0.011355 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.020933 |
| 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | -0.010723 |
| 2 1 3 1 | 10 37 2 4 | 134 166 | 74118 | -0.008802 |
| 2 1 3 1 | 15 37 2 4 | 139 166 | 74123 | 0.011262 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.021545 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.013051 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.015435 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.015435 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.010585 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.014896 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.010768 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.014896 |
| 4 3 1 3 | 2 2 1 1 | 2 263 | 88245 | 0.011262 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.037651 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.017128 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.018093 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.010704 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | -0.010329 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.018019 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.015435 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.008755 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.027290 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.011384 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.009200 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.015435 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.015435 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.021544 |
| 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | -0.010295 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.016142 |
| 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | 0.011355 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.020933 |
| 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | 0.010723 |
| 2 3 3 3 | 20 1 2 1 | 144 262 | 88240 | 0.008802 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.013051 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.015435 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.036677 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.010276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.195418
Printed all double excitations greater than 0.008513
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
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 0.4826278387 13.1329715491
2 0.4990585059 13.5800727474
3 0.5244178522 14.2701356625
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.954302279433477
@@ 4 2 -459.937871612220647
@@ 4 3 -459.912512265934822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7530 %
Double Excitation Contribution (+/-): 0.2487 % / 0.9983 %
||T1||/||T2|| : 8.8990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.665499 |
| 2 3 | 2 2 | 126 | | -0.208705 |
| 3 2 | 1 2 | 79 | | 0.665499 |
| 3 2 | 2 2 | 80 | | -0.208707 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.026330 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.026330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198749
Printed all double excitations greater than 0.022334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5715 %
Double Excitation Contribution (+/-): 0.2568 % / 1.1717 %
||T1||/||T2|| : 8.3068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.676231 |
| 3 2 | 1 2 | 79 | | -0.676230 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.026210 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.026582 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.026210 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.026582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.198566
Printed all double excitations greater than 0.023904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8253 %
Double Excitation Contribution (+/-): 0.1974 % / 0.9772 %
||T1||/||T2|| : 9.1723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.206526 |
| 2 3 | 2 2 | 126 | | 0.651434 |
| 3 2 | 1 2 | 79 | | 0.206532 |
| 3 2 | 2 2 | 80 | | 0.651451 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005170 |
| 3 2 1 1 | 3 2 5 4 | 95 71 | (-) 15705 | 0.005147 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.004947 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005169 |
| 3 2 1 1 | 2 3 4 5 | 71 95 | (-) 21033 | -0.005147 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.004947 |
| 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | 0.004554 |
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | -0.004410 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | 0.005281 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.009459 |
| 1 2 3 1 | 33 2 1 4 | 170 71 | (-) 15780 | 0.006473 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005727 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.016388 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.007823 |
| 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | 0.005088 |
| 1 2 3 1 | 22 1 1 5 | 159 93 | (-) 20675 | 0.004957 |
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.013447 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.004483 |
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.004866 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.007742 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.011199 |
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | 0.004409 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005727 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.016387 |
| 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | -0.005088 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.007823 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.007742 |
| 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | -0.004554 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | -0.005280 |
| 3 1 1 2 | 1 23 5 2 | 93 181 | (-) 40233 | -0.004956 |
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.013446 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.011198 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.004483 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.009459 |
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.004866 |
| 3 1 1 2 | 2 34 4 2 | 71 192 | (-) 42664 | 0.006473 |
| 1 1 3 2 | 34 12 1 1 | 171 127 | (-) 28269 | 0.005103 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004418 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.016825 |
| 1 1 3 2 | 33 23 1 2 | 170 181 | (-) 40310 | 0.005779 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | -0.005275 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.005913 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | 0.004929 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.016826 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.006254 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | -0.005275 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.005913 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.005014 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004418 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.005014 |
| 1 1 3 2 | 22 34 1 2 | 159 192 | (-) 42752 | 0.005779 |
| 1 1 3 2 | 33 35 2 2 | 213 193 | (-) 43029 | 0.005103 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.004489 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.005575 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.015466 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.018208 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.005958 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.008315 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006428 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.008929 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | 0.005354 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.005097 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.004957 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.012760 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.005363 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | -0.004402 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.007407 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.017142 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007957 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005544 |
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | 0.005319 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.006352 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005691 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.008130 |
| 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.005870 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006168 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.010839 |
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | -0.005387 |
| 2 1 3 1 | 10 37 2 4 | 134 166 | (-) 74118 | -0.004544 |
| 2 1 3 1 | 15 37 2 4 | 139 166 | (-) 74123 | 0.005596 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.010913 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006602 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.007872 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.004489 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.005575 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.006352 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.007407 |
| 4 3 1 3 | 2 2 1 1 | 2 263 | (-) 88245 | -0.005596 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.015466 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.018207 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.005958 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.008314 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006428 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.008929 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | 0.005354 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.005096 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007957 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005544 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.004957 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.012759 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.005363 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005691 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.010913 |
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | 0.005319 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.008129 |
| 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.005869 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006168 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.010839 |
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | -0.005387 |
| 2 3 3 3 | 20 1 2 1 | 144 262 | (-) 88240 | -0.004544 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006602 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.007872 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.017142 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | -0.004402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.198822
Printed all double excitations greater than 0.004335
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster RSTAR energy : -460.4369301181253604
Iter. 1: Coupled cluster CC3 energy : -460.4490351725880259
Iter. 2: Coupled cluster CC3 energy : -460.4494288481514559
Iter. 3: Coupled cluster CC3 energy : -460.4497601518929741
Iter. 4: Coupled cluster CC3 energy : -460.4497880539331049
Iter. 5: Coupled cluster CC3 energy : -460.4497779712322085
Iter. 6: Coupled cluster CC3 energy : -460.4497785561482601
Iter. 7: Coupled cluster CC3 energy : -460.4497792343693163
Iter. 8: Coupled cluster CC3 energy : -460.4497789977456819
Iter. 9: Coupled cluster CC3 energy : -460.4497789746955050
Iter. 10: Coupled cluster CC3 energy : -460.4497789576712989
Iter. 11: Coupled cluster CC3 energy : -460.4497789558006389
CC3 energy converged to within 0.10D-07 is -460.449778955801
Final 2-norm of the CC vector function: 1.73953336D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0609508516
Total RSTAR energy: -460.4369301181
Total CC3 energy: -460.4497789558
+--------------------------------------------+
! 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: 108415
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= 0.525650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3530620953 9.6073083242
2 0.4933175832 13.4238542930
3 0.5218020283 14.1989554746
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.096716860538038
@@ 1 2 -459.956461372638614
@@ 1 3 -459.927976927463874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5465 %
Double Excitation Contribution : 6.4535 %
||T1||/||T2|| : 3.8073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.921832 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.124699 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.061739 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.056416 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.051331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.193439
Printed all double excitations greater than 0.050808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5253 %
Double Excitation Contribution : 5.4747 %
||T1||/||T2|| : 4.1552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.666166 |
| 3 3 | 1 2 | 285 | | -0.666166 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.065187 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.065187 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.057244 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.057244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.194448
Printed all double excitations greater than 0.046796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2616 %
Double Excitation Contribution : 8.7384 %
||T1||/||T2|| : 3.2317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 174 | | -0.748026 |
| 1 1 | 3 5 | 175 | | -0.314022 |
| 2 2 | 1 2 | 239 | | -0.251352 |
| 2 2 | 2 2 | 240 | | 0.207724 |
| 3 3 | 1 2 | 285 | | -0.251352 |
| 3 3 | 2 2 | 286 | | 0.207724 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.088012 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.105296 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.081714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.191062
Printed all double excitations greater than 0.059121
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= 0.521802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353072 9.607580
2 0.493317 13.423828
3 0.521814 14.199289
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.927964672628491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5465 %
Double Excitation Contribution : 6.4535 %
||T1||/||T2|| : 3.8073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.921830 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.124694 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.061737 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.056415 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.051331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.193439
Printed all double excitations greater than 0.050807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5253 %
Double Excitation Contribution : 5.4747 %
||T1||/||T2|| : 4.1552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.666166 |
| 3 3 | 1 2 | 285 | | -0.666166 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.065187 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.065187 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.057244 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.057244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.194448
Printed all double excitations greater than 0.046796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2670 %
Double Excitation Contribution : 8.7330 %
||T1||/||T2|| : 3.2328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 174 | | -0.748013 |
| 1 1 | 3 5 | 175 | | -0.313982 |
| 2 2 | 1 2 | 239 | | -0.251423 |
| 2 2 | 2 2 | 240 | | 0.207758 |
| 3 3 | 1 2 | 285 | | -0.251423 |
| 3 3 | 2 2 | 286 | | 0.207758 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.087982 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.105284 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.081677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.191067
Printed all double excitations greater than 0.059103
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= 0.493317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353169 9.610207
2 0.493356 13.424893
Converged root to diff. -0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.956423207355044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5622 %
Double Excitation Contribution : 6.4378 %
||T1||/||T2|| : 3.8122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.921856 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.124456 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.061625 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.056343 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.051333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.193455
Printed all double excitations greater than 0.050746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5484 %
Double Excitation Contribution : 5.4516 %
||T1||/||T2|| : 4.1645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.666269 |
| 3 3 | 1 2 | 285 | | -0.666269 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.064930 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.064930 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.057125 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.057125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.194472
Printed all double excitations greater than 0.046697
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.353169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353607 9.622127
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.353607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353606 9.622099
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.096173304848378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6289 %
Double Excitation Contribution : 6.3711 %
||T1||/||T2|| : 3.8335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.922014 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.123383 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.061092 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.056017 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.051384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.193524
Printed all double excitations greater than 0.050482
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
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= 0.482627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2107821241 5.7356733631
2 0.4623786879 12.5819641277
3 0.4808368394 13.0842359791
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.238996831714985
@@ 1 2 -459.987400267871124
@@ 1 3 -459.968942116406708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1905 %
Double Excitation Contribution (+/-): 0.1729 % / 0.6366 %
||T1||/||T2|| : 11.0692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.929943 |
| 1 1 | 2 5 | 174 | | 0.284370 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019365 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.021139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199189
Printed all double excitations greater than 0.017995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5869 %
Double Excitation Contribution (+/-): 0.4491 % / 0.9640 %
||T1||/||T2|| : 8.3527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.653277 |
| 2 2 | 2 2 | 240 | | -0.220608 |
| 3 3 | 1 2 | 285 | | 0.653277 |
| 3 3 | 2 2 | 286 | | -0.220608 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.033759 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.033759 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.033585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198582
Printed all double excitations greater than 0.023775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3589 %
Double Excitation Contribution (+/-): 0.3346 % / 1.3064 %
||T1||/||T2|| : 7.7418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.665014 |
| 2 2 | 2 2 | 240 | | 0.206020 |
| 3 3 | 1 2 | 285 | | 0.665014 |
| 3 3 | 2 2 | 286 | | -0.206020 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.033446 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.033446 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.042296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198352
Printed all double excitations greater than 0.025621
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= 0.480837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210782 5.735671
2 0.462376 12.581893
3 0.480834 13.084158
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.968944984743644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1905 %
Double Excitation Contribution (+/-): 0.1729 % / 0.6366 %
||T1||/||T2|| : 11.0692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.929943 |
| 1 1 | 2 5 | 174 | | 0.284370 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019365 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.021139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199189
Printed all double excitations greater than 0.017995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5869 %
Double Excitation Contribution (+/-): 0.4491 % / 0.9640 %
||T1||/||T2|| : 8.3527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.653277 |
| 2 2 | 2 2 | 240 | | -0.220608 |
| 3 3 | 1 2 | 285 | | 0.653277 |
| 3 3 | 2 2 | 286 | | -0.220608 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.033759 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.033759 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.033585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198582
Printed all double excitations greater than 0.023775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3589 %
Double Excitation Contribution (+/-): 0.3346 % / 1.3064 %
||T1||/||T2|| : 7.7418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.665014 |
| 2 2 | 2 2 | 240 | | 0.206020 |
| 3 3 | 1 2 | 285 | | 0.665014 |
| 3 3 | 2 2 | 286 | | -0.206020 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.033446 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.033446 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.042296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198352
Printed all double excitations greater than 0.025621
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= 0.462376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210781 5.735650
2 0.462387 12.582187
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.987392073730746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1905 %
Double Excitation Contribution (+/-): 0.1729 % / 0.6366 %
||T1||/||T2|| : 11.0692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.929942 |
| 1 1 | 2 5 | 174 | | 0.284371 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019365 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.021139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199189
Printed all double excitations greater than 0.017995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5896 %
Double Excitation Contribution (+/-): 0.4479 % / 0.9624 %
||T1||/||T2|| : 8.3608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.653278 |
| 2 2 | 2 2 | 240 | | -0.220638 |
| 3 3 | 1 2 | 285 | | 0.653278 |
| 3 3 | 2 2 | 286 | | -0.220638 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.033712 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.033712 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.033527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198585
Printed all double excitations greater than 0.023752
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210985 5.741186
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210985 5.741186
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.238794254176753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2017 %
Double Excitation Contribution (+/-): 0.1701 % / 0.6282 %
||T1||/||T2|| : 11.1477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.929958 |
| 1 1 | 2 5 | 174 | | 0.284444 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019106 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.020941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199200
Printed all double excitations greater than 0.017869
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
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= 0.465531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1778283120 4.8389545219
2 0.4204941447 11.4422277302
3 0.4622627302 12.5788087587
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.271950643777643
@@ 2 2 -460.029284811073467
@@ 2 3 -459.987516225553520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9057 %
Double Excitation Contribution : 11.0943 %
||T1||/||T2|| : 2.8308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.907597 |
| 1 2 | 2 2 | 160 | | 0.200909 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.222633 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.090134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.188580
Printed all double excitations greater than 0.066616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5483 %
Double Excitation Contribution : 7.4517 %
||T1||/||T2|| : 3.5242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.884225 |
| 1 2 | 3 2 | 161 | | 0.289378 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.056097 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.134078 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.088261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.192404
Printed all double excitations greater than 0.054595
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7156 %
Double Excitation Contribution : 6.2844 %
||T1||/||T2|| : 3.8617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.253627 |
| 1 2 | 3 2 | 161 | | 0.920069 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.051642 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.069816 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.084976 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.071251 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.062903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.193614
Printed all double excitations greater than 0.050137
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= 0.462263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177839 4.839247
2 0.420493 11.442199
3 0.462262 12.578778
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.987517346184973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9057 %
Double Excitation Contribution : 11.0943 %
||T1||/||T2|| : 2.8308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.907601 |
| 1 2 | 2 2 | 160 | | 0.200890 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.222633 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.090133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.188580
Printed all double excitations greater than 0.066616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5482 %
Double Excitation Contribution : 7.4518 %
||T1||/||T2|| : 3.5241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.884238 |
| 1 2 | 3 2 | 161 | | 0.289348 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.056098 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.134082 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.088262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.192404
Printed all double excitations greater than 0.054596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7158 %
Double Excitation Contribution : 6.2842 %
||T1||/||T2|| : 3.8617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.253568 |
| 1 2 | 3 2 | 161 | | 0.920088 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.051642 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.069815 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.084979 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.071242 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.062904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.193614
Printed all double excitations greater than 0.050137
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= 0.420493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177997 4.843552
2 0.420551 11.443769
Converged root to diff. -0.000058 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -460.029228184078079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9635 %
Double Excitation Contribution : 11.0365 %
||T1||/||T2|| : 2.8392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.907942 |
| 1 2 | 2 2 | 160 | | 0.200783 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.221787 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.089906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.188641
Printed all double excitations greater than 0.066442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5928 %
Double Excitation Contribution : 7.4072 %
||T1||/||T2|| : 3.5356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.884504 |
| 1 2 | 3 2 | 161 | | 0.289394 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.055815 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.133307 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.087898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.192450
Printed all double excitations greater than 0.054433
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.177997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178840 4.866491
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178838 4.866427
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.270941056658728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2340 %
Double Excitation Contribution : 10.7660 %
||T1||/||T2|| : 2.8790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.909532 |
| 1 2 | 2 2 | 160 | | 0.200256 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.217790 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.088854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.188927
Printed all double excitations greater than 0.065623
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
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= 0.457356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1636176911 4.4522638563
2 0.4052424661 11.0272084426
3 0.4544024610 12.3649199516
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.286161264692055
@@ 2 2 -460.044536489724010
@@ 2 3 -459.995376494825223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4758 %
Double Excitation Contribution (+/-): 0.2098 % / 2.3144 %
||T1||/||T2|| : 6.2142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.943226 |
| 1 2 | 2 2 | 160 | | 0.225800 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.097837 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.044236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197460
Printed all double excitations greater than 0.031775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8901 %
Double Excitation Contribution (+/-): 0.4551 % / 1.6549 %
||T1||/||T2|| : 6.8114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.872882 |
| 1 2 | 3 2 | 161 | | 0.371851 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.041861 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.067656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.197879
Printed all double excitations greater than 0.029051
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9228 %
Double Excitation Contribution (+/-): 0.4623 % / 1.6149 %
||T1||/||T2|| : 6.8659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.328915 |
| 1 2 | 3 2 | 161 | | 0.907265 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.043842 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.034227 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.037175 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.033841 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.036761 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.031360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.197912
Printed all double excitations greater than 0.028825
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= 0.454402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163617 4.452253
2 0.405235 11.027013
3 0.454394 12.364703
Converged root to diff. 0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.995384472148316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4758 %
Double Excitation Contribution (+/-): 0.2098 % / 2.3144 %
||T1||/||T2|| : 6.2142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.943229 |
| 1 2 | 2 2 | 160 | | 0.225785 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.097837 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.044236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197460
Printed all double excitations greater than 0.031775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8900 %
Double Excitation Contribution (+/-): 0.4551 % / 1.6549 %
||T1||/||T2|| : 6.8113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.872912 |
| 1 2 | 3 2 | 161 | | 0.371784 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.041863 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.067659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.197879
Printed all double excitations greater than 0.029052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9228 %
Double Excitation Contribution (+/-): 0.4623 % / 1.6149 %
||T1||/||T2|| : 6.8660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.328832 |
| 1 2 | 3 2 | 161 | | 0.907301 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.043843 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.034227 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.037176 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.033837 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.036754 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.031361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.197912
Printed all double excitations greater than 0.028825
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= 0.405235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163765 4.456267
2 0.405290 11.028496
Converged root to diff. -0.000054 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -460.044489163197568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4922 %
Double Excitation Contribution (+/-): 0.2086 % / 2.2992 %
||T1||/||T2|| : 6.2350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.943356 |
| 1 2 | 2 2 | 160 | | 0.225631 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.097352 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.044108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197476
Printed all double excitations greater than 0.031672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9082 %
Double Excitation Contribution (+/-): 0.4501 % / 1.6417 %
||T1||/||T2|| : 6.8414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.873055 |
| 1 2 | 3 2 | 161 | | 0.371773 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.041488 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.067201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.197897
Printed all double excitations greater than 0.028926
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.163765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164405 4.473700
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164405 4.473697
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.285373610551858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5572 %
Double Excitation Contribution (+/-): 0.2040 % / 2.2388 %
||T1||/||T2|| : 6.3195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.943850 |
| 1 2 | 2 2 | 160 | | 0.225029 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.095419 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.043563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197542
Printed all double excitations greater than 0.031259
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
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= 0.465531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1778283120 4.8389545218
2 0.4204941447 11.4422277302
3 0.4622627302 12.5788087587
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.271950643778382
@@ 3 2 -460.029284811074035
@@ 3 3 -459.987516225554259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9057 %
Double Excitation Contribution : 11.0943 %
||T1||/||T2|| : 2.8308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.907597 |
| 1 3 | 2 2 | 182 | | 0.200909 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.222633 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.090134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.188580
Printed all double excitations greater than 0.066616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5483 %
Double Excitation Contribution : 7.4517 %
||T1||/||T2|| : 3.5242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.884225 |
| 1 3 | 3 2 | 183 | | 0.289378 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.056097 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.088261 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.134078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.192404
Printed all double excitations greater than 0.054595
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7156 %
Double Excitation Contribution : 6.2844 %
||T1||/||T2|| : 3.8617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.253627 |
| 1 3 | 3 2 | 183 | | 0.920069 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.069816 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.051642 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.071251 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.062903 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.084976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.193614
Printed all double excitations greater than 0.050137
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= 0.462263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177839 4.839247
2 0.420493 11.442199
3 0.462262 12.578778
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.987517346185541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9057 %
Double Excitation Contribution : 11.0943 %
||T1||/||T2|| : 2.8308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.907601 |
| 1 3 | 2 2 | 182 | | 0.200890 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.222633 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.090133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.188580
Printed all double excitations greater than 0.066616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5482 %
Double Excitation Contribution : 7.4518 %
||T1||/||T2|| : 3.5241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.884238 |
| 1 3 | 3 2 | 183 | | 0.289348 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.056098 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.088262 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.134082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.192404
Printed all double excitations greater than 0.054596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7158 %
Double Excitation Contribution : 6.2842 %
||T1||/||T2|| : 3.8617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.253568 |
| 1 3 | 3 2 | 183 | | 0.920088 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.069815 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.051642 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.071242 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.062904 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.084979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.193614
Printed all double excitations greater than 0.050137
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= 0.420493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177997 4.843552
2 0.420551 11.443769
Converged root to diff. -0.000058 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -460.029228184078704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9635 %
Double Excitation Contribution : 11.0365 %
||T1||/||T2|| : 2.8392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.907942 |
| 1 3 | 2 2 | 182 | | 0.200783 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.221787 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.089906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.188641
Printed all double excitations greater than 0.066442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5928 %
Double Excitation Contribution : 7.4072 %
||T1||/||T2|| : 3.5356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.884504 |
| 1 3 | 3 2 | 183 | | 0.289394 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.055815 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.087898 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.133307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.192450
Printed all double excitations greater than 0.054433
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.177997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178840 4.866491
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178838 4.866427
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.270941056659410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2340 %
Double Excitation Contribution : 10.7660 %
||T1||/||T2|| : 2.8790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.909532 |
| 1 3 | 2 2 | 182 | | 0.200256 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.217790 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.088854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.188927
Printed all double excitations greater than 0.065623
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
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= 0.457356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1636176911 4.4522638563
2 0.4052424661 11.0272084426
3 0.4544024610 12.3649199515
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.286161264692851
@@ 3 2 -460.044536489724635
@@ 3 3 -459.995376494825905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4758 %
Double Excitation Contribution (+/-): 0.2098 % / 2.3144 %
||T1||/||T2|| : 6.2142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.943226 |
| 1 3 | 2 2 | 182 | | 0.225800 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.097837 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.044236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197460
Printed all double excitations greater than 0.031775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8901 %
Double Excitation Contribution (+/-): 0.4551 % / 1.6549 %
||T1||/||T2|| : 6.8114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.872882 |
| 1 3 | 3 2 | 183 | | 0.371851 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.041861 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.067656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.197879
Printed all double excitations greater than 0.029051
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9228 %
Double Excitation Contribution (+/-): 0.4623 % / 1.6149 %
||T1||/||T2|| : 6.8659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.328915 |
| 1 3 | 3 2 | 183 | | 0.907265 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.034227 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.043842 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.033841 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.036761 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.031360 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.037175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.197912
Printed all double excitations greater than 0.028825
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= 0.454402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163617 4.452253
2 0.405235 11.027013
3 0.454394 12.364703
Converged root to diff. 0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.995384472149055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4758 %
Double Excitation Contribution (+/-): 0.2098 % / 2.3144 %
||T1||/||T2|| : 6.2142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.943229 |
| 1 3 | 2 2 | 182 | | 0.225785 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.097837 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.044236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197460
Printed all double excitations greater than 0.031775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8900 %
Double Excitation Contribution (+/-): 0.4551 % / 1.6549 %
||T1||/||T2|| : 6.8113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.872912 |
| 1 3 | 3 2 | 183 | | 0.371784 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.041863 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.067659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.197879
Printed all double excitations greater than 0.029052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9228 %
Double Excitation Contribution (+/-): 0.4623 % / 1.6149 %
||T1||/||T2|| : 6.8660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.328832 |
| 1 3 | 3 2 | 183 | | 0.907301 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.034227 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.043843 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.033837 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.036754 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.031361 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.037176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.197912
Printed all double excitations greater than 0.028825
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= 0.405235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163765 4.456267
2 0.405290 11.028496
Converged root to diff. -0.000054 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -460.044489163198250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4922 %
Double Excitation Contribution (+/-): 0.2086 % / 2.2992 %
||T1||/||T2|| : 6.2350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.943356 |
| 1 3 | 2 2 | 182 | | 0.225631 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.097352 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.044108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197476
Printed all double excitations greater than 0.031672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9082 %
Double Excitation Contribution (+/-): 0.4501 % / 1.6417 %
||T1||/||T2|| : 6.8414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.873055 |
| 1 3 | 3 2 | 183 | | 0.371773 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.041488 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.067201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.197897
Printed all double excitations greater than 0.028926
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.163765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164405 4.473700
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164405 4.473697
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.285373610552654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5572 %
Double Excitation Contribution (+/-): 0.2040 % / 2.2388 %
||T1||/||T2|| : 6.3195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.943850 |
| 1 3 | 2 2 | 182 | | 0.225029 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.095419 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.043563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197542
Printed all double excitations greater than 0.031259
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
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= 0.544455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4932963417 13.4232762844
2 0.4953345769 13.4787394836
3 0.5424426217 14.7606145903
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.956482614064385
@@ 4 2 -459.954444378932919
@@ 4 3 -459.907336334124466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7822 %
Double Excitation Contribution : 6.2178 %
||T1||/||T2|| : 3.8837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.663540 |
| 3 2 | 1 2 | 79 | | 0.663540 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.065086 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061444 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052750 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.065086 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.052750 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.193682
Printed all double excitations greater than 0.049871
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0053 %
Double Excitation Contribution : 5.9947 %
||T1||/||T2|| : 3.9600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.655496 |
| 3 2 | 1 2 | 79 | | 0.655496 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.065543 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.049575 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.049575 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.065543 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.049575 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.049575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.193913
Printed all double excitations greater than 0.048968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2303 %
Double Excitation Contribution : 5.7697 %
||T1||/||T2|| : 4.0413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.646206 |
| 3 2 | 2 2 | 80 | | -0.646210 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.050073 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.050072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9166
Printed all single excitations greater than 0.194145
Printed all double excitations greater than 0.048041
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= 0.542443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493297 13.423287
2 0.495335 13.478738
3 0.542443 14.760629
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.907335790934724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7822 %
Double Excitation Contribution : 6.2178 %
||T1||/||T2|| : 3.8837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.663540 |
| 3 2 | 1 2 | 79 | | 0.663540 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.065086 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061444 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052750 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.065086 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.052750 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.193682
Printed all double excitations greater than 0.049871
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0053 %
Double Excitation Contribution : 5.9947 %
||T1||/||T2|| : 3.9600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.655495 |
| 3 2 | 1 2 | 79 | | 0.655495 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.065543 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.049574 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.049574 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.065543 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.049574 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.049574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.193913
Printed all double excitations greater than 0.048968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2303 %
Double Excitation Contribution : 5.7697 %
||T1||/||T2|| : 4.0413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.646206 |
| 3 2 | 2 2 | 80 | | -0.646210 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.050072 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.050072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9166
Printed all single excitations greater than 0.194145
Printed all double excitations greater than 0.048040
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= 0.495335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493353 13.424818
2 0.495380 13.479976
Converged root to diff. -0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.954398941381157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8256 %
Double Excitation Contribution : 6.1744 %
||T1||/||T2|| : 3.8982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.663725 |
| 3 2 | 1 2 | 79 | | 0.663725 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.064708 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061270 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052546 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.064708 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.052546 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.193727
Printed all double excitations greater than 0.049696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0394 %
Double Excitation Contribution : 5.9606 %
||T1||/||T2|| : 3.9720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.655622 |
| 3 2 | 1 2 | 79 | | 0.655622 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.065159 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.049370 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.049370 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.065159 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.049370 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.049370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.193948
Printed all double excitations greater than 0.048829
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.493353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493353 13.424830
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 -459.956425501479259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8256 %
Double Excitation Contribution : 6.1744 %
||T1||/||T2|| : 3.8982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.663725 |
| 3 2 | 1 2 | 79 | | 0.663725 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.064708 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061270 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052546 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.064708 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.052546 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.193727
Printed all double excitations greater than 0.049696
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
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= 0.524418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4808059272 13.0833948163
2 0.4966374107 13.5141913955
3 0.5075413279 13.8109020771
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.968973028568769
@@ 4 2 -459.953141545103733
@@ 4 3 -459.942237627856173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3503 %
Double Excitation Contribution (+/-): 0.3369 % / 1.3128 %
||T1||/||T2|| : 7.7213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.664978 |
| 2 3 | 2 2 | 126 | | -0.206034 |
| 3 2 | 1 2 | 79 | | 0.664978 |
| 3 2 | 2 2 | 80 | | -0.206035 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.033592 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.033592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198343
Printed all double excitations greater than 0.025688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4693 %
Double Excitation Contribution (+/-): 0.3508 % / 2.1799 %
||T1||/||T2|| : 6.2061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.674672 |
| 3 2 | 1 2 | 79 | | -0.674672 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | 0.072254 |
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.033172 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.033172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.197453
Printed all double excitations greater than 0.031816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.3406 %
Double Excitation Contribution (+/-): 0.3542 % / 81.3052 %
||T1||/||T2|| : 0.4739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.184281 |
| 2 3 | 2 2 | 126 | | -0.236142 |
| 3 2 | 1 2 | 79 | | -0.184281 |
| 3 2 | 2 2 | 80 | | 0.236142 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | -0.815015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9185
Printed all single excitations greater than 0.085652
Printed all double excitations greater than 0.180731
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= 0.507541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480816 13.083677
2 0.496676 13.515231
3 0.508444 13.835470
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= 0.508444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480818 13.083718
2 0.496676 13.515245
3 0.508400 13.834256
Converged root to diff. 0.000045 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.941379391621012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3532 %
Double Excitation Contribution (+/-): 0.3361 % / 1.3107 %
||T1||/||T2|| : 7.7282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.664986 |
| 2 3 | 2 2 | 126 | | -0.206051 |
| 3 2 | 1 2 | 79 | | 0.664986 |
| 3 2 | 2 2 | 80 | | -0.206051 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.033551 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.033551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198346
Printed all double excitations greater than 0.025665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5672 %
Double Excitation Contribution (+/-): 0.3505 % / 2.0822 %
||T1||/||T2|| : 6.3329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.674801 |
| 3 2 | 1 2 | 79 | | -0.674801 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | 0.066647 |
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.033192 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.033192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.197552
Printed all double excitations greater than 0.031195
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.4664 %
Double Excitation Contribution (+/-): 0.3529 % / 82.1806 %
||T1||/||T2|| : 0.4600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.169463 |
| 2 3 | 2 2 | 126 | | -0.237895 |
| 3 2 | 1 2 | 79 | | -0.169463 |
| 3 2 | 2 2 | 80 | | 0.237895 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | -0.819102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9174
Printed all single excitations greater than 0.083586
Printed all double excitations greater than 0.181696
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= 0.496676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480829 13.084011
2 0.496704 13.516004
Converged root to diff. -0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.953074938821430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3559 %
Double Excitation Contribution (+/-): 0.3354 % / 1.3087 %
||T1||/||T2|| : 7.7346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.664995 |
| 2 3 | 2 2 | 126 | | -0.206053 |
| 3 2 | 1 2 | 79 | | 0.664995 |
| 3 2 | 2 2 | 80 | | -0.206053 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.033502 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.033502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.025644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5740 %
Double Excitation Contribution (+/-): 0.3495 % / 2.0765 %
||T1||/||T2|| : 6.3420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.674822 |
| 3 2 | 1 2 | 79 | | -0.674822 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | 0.066478 |
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.033117 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.033117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.197559
Printed all double excitations greater than 0.031151
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.480829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480840 13.084309
Converged root to diff. -0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.968939426144857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3589 %
Double Excitation Contribution (+/-): 0.3346 % / 1.3065 %
||T1||/||T2|| : 7.7417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.665004 |
| 2 3 | 2 2 | 126 | | -0.206061 |
| 3 2 | 1 2 | 79 | | 0.665004 |
| 3 2 | 2 2 | 80 | | -0.206061 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.033450 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.033450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198352
Printed all double excitations greater than 0.025621
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0609508516
Total MP2 energy: -460.4202340761
Total CC2 energy: -460.4219625528
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3598337 | 9.79157 | 78974.379 | 96.87 |
| ^1A1 | 2 | 0.4984400 | 13.56324 | 109394.933 | 96.84 |
| ^1A1 | 3 | 0.5277710 | 14.36138 | 115832.335 | 96.31 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2104478 | 5.72658 | 46187.955 | 99.48 |
| ^3A1 | 2 | 0.4653873 | 12.66383 | 102140.714 | 99.10 |
| ^3A1 | 3 | 0.4847303 | 13.19018 | 106386.001 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1914671 | 5.21008 | 42022.164 | 95.34 |
| ^1B1 | 2 | 0.4248549 | 11.56089 | 93244.878 | 95.56 |
| ^1B1 | 3 | 0.4648808 | 12.65005 | 102029.545 | 95.96 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1724513 | 4.69264 | 37848.681 | 98.84 |
| ^3B1 | 2 | 0.4090470 | 11.13073 | 89775.430 | 98.73 |
| ^3B1 | 3 | 0.4561916 | 12.41360 | 100122.482 | 98.61 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1914671 | 5.21008 | 42022.164 | 95.34 |
| ^1B2 | 2 | 0.4248549 | 11.56089 | 93244.878 | 95.56 |
| ^1B2 | 3 | 0.4648808 | 12.65005 | 102029.545 | 95.96 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1724513 | 4.69264 | 37848.681 | 98.84 |
| ^3B2 | 2 | 0.4090470 | 11.13073 | 89775.430 | 98.73 |
| ^3B2 | 3 | 0.4561916 | 12.41360 | 100122.482 | 98.61 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4984399 | 13.56324 | 109394.911 | 96.35 |
| ^1A2 | 2 | 0.5006834 | 13.62429 | 109887.301 | 96.48 |
| ^1A2 | 3 | 0.5488012 | 14.93364 | 120447.949 | 96.72 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4847294 | 13.19016 | 106385.802 | 98.94 |
| ^3A2 | 2 | 0.5021629 | 13.66455 | 110212.013 | 98.80 |
| ^3A2 | 3 | 0.5277154 | 14.35987 | 115820.147 | 99.08 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -460.0621288038
2 ^1A1 -459.9235225600
3 ^1A1 -459.8941915970
1 ^3A1 -460.2115147450
2 ^3A1 -459.9565752138
3 ^3A1 -459.9372322609
1 ^1B1 -460.2304954845
2 ^1B1 -459.9971076225
3 ^1B1 -459.9570817370
1 ^3B1 -460.2495112702
2 ^3B1 -460.0129155947
3 ^3B1 -459.9657709530
1 ^1B2 -460.2304954845
2 ^1B2 -459.9971076225
3 ^1B2 -459.9570817370
1 ^3B2 -460.2495112702
2 ^3B2 -460.0129155947
3 ^3B2 -459.9657709530
1 ^1A2 -459.9235226605
2 ^1A2 -459.9212791666
3 ^1A2 -459.8731613132
1 ^3A2 -459.9372331663
2 ^3A2 -459.9197996672
3 ^3A2 -459.8942471283
Total SCF energy: -460.0609508516
Total RSTAR energy: -460.4219625528
Total CCSD energy: -460.4369301181
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3577904 | 9.73597 | 78525.923 | 94.81 |
| ^1A1 | 2 | 0.4958125 | 13.49174 | 108818.264 | 95.80 |
| ^1A1 | 3 | 0.5256498 | 14.30366 | 115366.800 | 94.39 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2094153 | 5.69848 | 45961.341 | 99.31 |
| ^3A1 | 2 | 0.4635390 | 12.61354 | 101735.055 | 98.92 |
| ^3A1 | 3 | 0.4826269 | 13.13295 | 105924.352 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1850914 | 5.03659 | 40622.862 | 91.65 |
| ^1B1 | 2 | 0.4242397 | 11.54415 | 93109.853 | 94.45 |
| ^1B1 | 3 | 0.4655312 | 12.66775 | 102172.286 | 95.27 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1686006 | 4.58786 | 37003.564 | 98.11 |
| ^3B1 | 2 | 0.4079548 | 11.10101 | 89535.724 | 98.51 |
| ^3B1 | 3 | 0.4573558 | 12.44528 | 100377.994 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1850914 | 5.03659 | 40622.862 | 91.65 |
| ^1B2 | 2 | 0.4242397 | 11.54415 | 93109.853 | 94.45 |
| ^1B2 | 3 | 0.4655312 | 12.66775 | 102172.286 | 95.27 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1686006 | 4.58786 | 37003.564 | 98.11 |
| ^3B2 | 2 | 0.4079548 | 11.10101 | 89535.724 | 98.51 |
| ^3B2 | 3 | 0.4573558 | 12.44528 | 100377.994 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4958123 | 13.49174 | 108818.217 | 95.25 |
| ^1A2 | 2 | 0.4978185 | 13.54633 | 109258.521 | 95.40 |
| ^1A2 | 3 | 0.5444546 | 14.81536 | 119493.974 | 95.47 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4826278 | 13.13297 | 105924.566 | 98.75 |
| ^3A2 | 2 | 0.4990585 | 13.58007 | 109530.681 | 98.57 |
| ^3A2 | 3 | 0.5244179 | 14.27014 | 115096.414 | 98.83 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -460.0791396833
2 ^1A1 -459.9411176227
3 ^1A1 -459.9112802970
1 ^3A1 -460.2275148398
2 ^3A1 -459.9733910968
3 ^3A1 -459.9543032538
1 ^1B1 -460.2518387385
2 ^1B1 -460.0126904095
3 ^1B1 -459.9713989250
1 ^3B1 -460.2683294748
2 ^3B1 -460.0289753400
3 ^3B1 -459.9795743218
1 ^1B2 -460.2518387385
2 ^1B2 -460.0126904095
3 ^1B2 -459.9713989250
1 ^3B2 -460.2683294748
2 ^3B2 -460.0289753400
3 ^3B2 -459.9795743218
1 ^1A2 -459.9411178351
2 ^1A2 -459.9391116619
3 ^1A2 -459.8924755090
1 ^3A2 -459.9543022794
2 ^3A2 -459.9378716122
3 ^3A2 -459.9125122659
Total SCF energy: -460.0609508516
Total RSTAR energy: -460.4369301181
Total CC3 energy: -460.4497789558
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3536057 | 9.62210 | 77607.469 | 93.63 |
| ^1A1 | 2 | 0.4933557 | 13.42489 | 108279.070 | 94.55 |
| ^1A1 | 3 | 0.5218143 | 14.19929 | 114524.996 | 91.27 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2109847 | 5.74119 | 46305.789 | 99.20 |
| ^3A1 | 2 | 0.4623869 | 12.58219 | 101482.190 | 98.59 |
| ^3A1 | 3 | 0.4808340 | 13.08416 | 105530.858 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1788379 | 4.86643 | 39250.382 | 89.23 |
| ^1B1 | 2 | 0.4205508 | 11.44377 | 92300.225 | 92.59 |
| ^1B1 | 3 | 0.4622616 | 12.57878 | 101454.695 | 93.72 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1644053 | 4.47370 | 36082.802 | 97.56 |
| ^3B1 | 2 | 0.4052898 | 11.02850 | 88950.827 | 97.91 |
| ^3B1 | 3 | 0.4543945 | 12.36470 | 99728.061 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1788379 | 4.86643 | 39250.382 | 89.23 |
| ^1B2 | 2 | 0.4205508 | 11.44377 | 92300.225 | 92.59 |
| ^1B2 | 3 | 0.4622616 | 12.57878 | 101454.695 | 93.72 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1644053 | 4.47370 | 36082.802 | 97.56 |
| ^3B2 | 2 | 0.4052898 | 11.02850 | 88950.827 | 97.91 |
| ^3B2 | 3 | 0.4543945 | 12.36470 | 99728.061 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4933535 | 13.42483 | 108278.567 | 93.83 |
| ^1A2 | 2 | 0.4953800 | 13.47998 | 108723.345 | 94.04 |
| ^1A2 | 3 | 0.5424432 | 14.76063 | 119052.513 | 94.23 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4808395 | 13.08431 | 105532.078 | 98.36 |
| ^3A2 | 2 | 0.4967040 | 13.51600 | 109013.930 | 97.57 |
| ^3A2 | 3 | 0.5083996 | 13.83426 | 111580.806 | 17.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -460.0961733048
2 ^1A1 -459.9564232074
3 ^1A1 -459.9279646726
1 ^3A1 -460.2387942542
2 ^3A1 -459.9873920737
3 ^3A1 -459.9689449847
1 ^1B1 -460.2709410567
2 ^1B1 -460.0292281841
3 ^1B1 -459.9875173462
1 ^3B1 -460.2853736106
2 ^3B1 -460.0444891632
3 ^3B1 -459.9953844721
1 ^1B2 -460.2709410567
2 ^1B2 -460.0292281841
3 ^1B2 -459.9875173462
1 ^3B2 -460.2853736106
2 ^3B2 -460.0444891632
3 ^3B2 -459.9953844721
1 ^1A2 -459.9564255015
2 ^1A2 -459.9543989414
3 ^1A2 -459.9073357909
1 ^3A2 -459.9689394261
2 ^3A2 -459.9530749388
3 ^3A2 -459.9413793916
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 60927.399 26762.869
Date and time (Linux) : Thu Jan 23 02:50:25 2020
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 16 hours 55 minutes 31 seconds
Total wall time used in DALTON: 7 hours 26 minutes 4 seconds
Date and time (Linux) : Thu Jan 23 02:50:25 2020
Host name : nazare086.cluster
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