loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
9aa3b73aa9
BSE-PES/Data/diatomics/HCl/QZ/hcl_hcl-30.out

9173 lines
404 KiB
Plaintext
Raw Normal View History

revision
2020-03-20 00:05:50 +01:00
************************************************************************
*************** 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 3.000
*******************************************************************
*********** 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 0.08403986 Isotope 1
1 : 0.00000000 0.00000000 -2.91596014 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 -2.9159601395
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0840398605
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 : 1.587532 0.000000
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.587532
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.468825 0.000000 1.000000 0.000000
IC 2.468825 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 204704.30 MHz ( 6.828200 cm-1)
@ Nuclear repulsion energy : 5.666666666667 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 -1.48728251 -3.78029483 -12.60970625
Time used in DERHAM is 0.13 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 4120169 ( 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
-104.884272 -10.684478 -8.072416 -2.428069 -0.677169
-0.313686 -0.222224 -0.172936 -0.020898
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 0.83 seconds
WALL time used in FORMSUP is 0.24 seconds
@ 1 -460.004376573 1.41D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.004207
@ MULPOP H 0.10; Cl -0.10;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.066183011 2.62D-01 -6.18D-02 5 2 2 0
Virial theorem: -V/T = 1.999654
@ MULPOP H 0.19; Cl -0.19;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.070599886 7.97D-02 -4.42D-03 5 2 2 0
Virial theorem: -V/T = 2.000996
@ MULPOP H 0.18; Cl -0.18;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.071129738 2.21D-02 -5.30D-04 5 2 2 0
Virial theorem: -V/T = 2.000599
@ MULPOP H 0.20; Cl -0.20;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.071226890 6.59D-03 -9.72D-05 5 2 2 0
Virial theorem: -V/T = 2.000639
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 6 -460.071236492 1.60D-03 -9.60D-06 5 2 2 0
Virial theorem: -V/T = 2.000646
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 7 -460.071236884 2.93D-04 -3.92D-07 5 2 2 0
Virial theorem: -V/T = 2.000648
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 8 -460.071236898 7.42D-05 -1.35D-08 5 2 2 0
Virial theorem: -V/T = 2.000648
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 9 -460.071236899 1.14D-05 -8.01D-10 5 2 2 0
Virial theorem: -V/T = 2.000648
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 10 -460.071236899 1.15D-06 -1.46D-11 5 2 2 0
Virial theorem: -V/T = 2.000648
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 11 -460.071236899 3.14D-07 -2.84D-13 5 2 2 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -460.071236898634 3.14D-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 -104.85867317 -10.57928989 -8.04591171 -1.07573003 -0.55971395
0.04518503 0.23761140 0.25307587 0.36496595 0.52279277
0.64729543 0.93761370 0.97881056 1.11642983 1.43454217
1.47807642 1.48423827 1.50912656 2.05969066 2.18330944
2.24100859 2.43275051 2.51765841 3.09881764 3.33126053
2 B1 -8.04458607 -0.46968069 0.30144828 0.42688977 0.73034954
1.14005139 1.43597510 1.56404388 1.67617291 1.94332996
2.31150834 2.71735469 3.92437542 4.02340019 4.13225028
4.30015083 4.49346094 4.61928294 6.00857060 6.22584417
6.93235971 8.57987180
3 B2 -8.04458607 -0.46968069 0.30144828 0.42688977 0.73034954
1.14005139 1.43597510 1.56404388 1.67617291 1.94332996
2.31150834 2.71735469 3.92437542 4.02340019 4.13225028
4.30015083 4.49346094 4.61928294 6.00857060 6.22584417
6.93235971 8.57987180
4 A2 0.52279277 1.47807642 1.50912656 2.18330944 3.94043167
3.94564160 4.01819567 4.31445910 6.23867667 8.13494982
8.71455053
E(LUMO) : 0.04518503 au (symmetry 1)
- E(HOMO) : -0.46968069 au (symmetry 3)
------------------------------------------
gap : 0.51486572 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.494 0.404
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.071236898634
@ Nuclear repulsion: 5.666666666667
@ Electronic energy: -465.737903565300
@ Final gradient norm: 0.000000314165
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 0.0003 0.0004 -0.2064 -0.6114 -0.6105 -0.1398
2 H :s 0.0000 0.0001 0.0001 0.0065 0.0202 -0.0224 0.2272
3 H :s -0.0000 -0.0003 -0.0003 0.0544 0.0503 0.3672 -2.0807
4 H :s 0.0000 -0.0002 -0.0000 0.0502 0.0867 -1.3019 1.5470
5 H :pz 0.0000 0.0001 0.0002 0.0009 -0.0033 -0.0282 0.0688
6 H :pz -0.0001 -0.0003 -0.0006 -0.0165 -0.0079 0.1216 -0.2605
7 H :pz 0.0000 -0.0002 -0.0001 -0.0090 -0.0253 -0.0508 0.1663
8 H :dxx 0.0000 -0.0000 -0.0000 -0.0002 -0.0003 -0.0033 0.0101
9 H :dyy 0.0000 -0.0000 -0.0000 -0.0002 -0.0003 -0.0033 0.0101
11 H :dxx 0.0000 0.0000 0.0000 -0.0011 0.0006 -0.0270 0.1288
12 H :dyy 0.0000 0.0000 0.0000 -0.0011 0.0006 -0.0270 0.1288
13 H :dzz -0.0000 -0.0001 -0.0001 -0.0034 -0.0032 -0.0299 0.1260
14 H :fxxz 0.0000 0.0000 0.0001 0.0010 -0.0002 -0.0126 0.0267
15 H :fyyz 0.0000 0.0000 0.0001 0.0010 -0.0002 -0.0126 0.0267
16 H :fzzz 0.0000 0.0000 0.0001 0.0008 -0.0006 -0.0112 0.0270
17 Cl :s -1.0002 0.0001 0.0000 -0.0001 0.0002 0.0002 0.0055
18 Cl :s -0.0024 1.0032 -0.0015 0.0016 0.0077 0.0090 0.0956
19 Cl :s -0.0064 0.0096 0.0080 -0.9606 0.2159 0.2446 0.2137
20 Cl :s -0.0011 -0.0094 0.0009 -0.0192 -0.0221 -0.0781 -1.7391
21 Cl :s 0.0035 0.0168 -0.0010 0.0363 0.0096 -0.3807 1.3214
22 Cl :s 0.0015 -0.0008 -0.0021 0.0154 0.1362 1.5062 3.2583
23 Cl :pz 0.0024 0.0050 -0.9880 -0.0022 -0.0136 0.1093 0.0686
24 Cl :pz 0.0079 0.0277 0.0383 0.0265 0.7067 -0.1328 -0.0004
25 Cl :pz -0.0045 -0.0175 -0.0246 -0.0090 -0.0018 -0.5164 -0.3375
26 Cl :pz -0.0048 -0.0176 -0.0252 0.0178 0.0358 0.8563 0.5448
27 Cl :pz -0.0018 -0.0063 -0.0080 -0.0062 -0.0348 -0.8060 -0.2280
28 Cl :dxx 0.0006 -0.0030 -0.0012 0.0006 0.0082 0.0087 -0.0308
29 Cl :dyy 0.0006 -0.0030 -0.0012 0.0006 0.0082 0.0087 -0.0308
30 Cl :dzz 0.0006 -0.0000 0.0011 -0.0033 -0.0187 -0.0213 -0.0970
31 Cl :dxx 0.0001 0.0036 0.0007 -0.0028 -0.0123 -0.0241 -0.2446
32 Cl :dyy 0.0001 0.0036 0.0007 -0.0028 -0.0123 -0.0241 -0.2446
33 Cl :dzz -0.0000 -0.0047 -0.0058 0.0003 0.0099 0.0093 -0.1886
34 Cl :dxx 0.0001 -0.0012 -0.0002 -0.0042 -0.0057 -0.1346 -0.6202
35 Cl :dyy 0.0001 -0.0012 -0.0002 -0.0042 -0.0057 -0.1346 -0.6202
36 Cl :dzz 0.0001 -0.0009 -0.0001 -0.0057 -0.0337 -0.1244 -0.7678
40 Cl :fxxz 0.0001 0.0006 0.0009 -0.0030 -0.0067 -0.1130 -0.0774
41 Cl :fyyz 0.0001 0.0006 0.0009 -0.0030 -0.0067 -0.1130 -0.0774
42 Cl :fzzz 0.0001 0.0005 0.0010 -0.0011 -0.0004 -0.1187 -0.0728
43 Cl :g500 0.0000 -0.0007 -0.0002 -0.0000 0.0014 0.0019 -0.0115
44 Cl :g500 0.0001 -0.0014 -0.0003 -0.0000 0.0028 0.0038 -0.0230
45 Cl :g500 0.0001 -0.0006 0.0003 -0.0007 -0.0015 -0.0037 -0.0285
46 Cl :g500 0.0000 -0.0007 -0.0002 -0.0000 0.0014 0.0019 -0.0115
47 Cl :g500 0.0001 -0.0006 0.0003 -0.0007 -0.0015 -0.0037 -0.0285
48 Cl :g500 0.0000 0.0001 0.0005 -0.0010 -0.0037 -0.0053 -0.0215
Orbital 8 9 10 11 12 13 14
1 H :s -0.0372 -0.2062 0.0000 -0.2560 0.3795 0.9634 -2.2608
2 H :s -0.1072 -0.0313 -0.0000 -0.1876 -0.0378 -0.0972 -1.4251
3 H :s 1.0077 0.1212 -0.0000 1.8411 0.8859 1.5076 7.0801
4 H :s -1.0539 2.5903 -0.0000 -0.5609 -0.2683 1.9621 0.0851
5 H :pz 0.0083 0.1663 0.0000 -0.4913 0.1154 0.6407 0.2536
6 H :pz -0.0145 -0.5633 -0.0000 1.8027 -0.4439 -2.3665 -0.9445
7 H :pz 0.1647 0.6509 0.0000 -0.9816 0.9646 3.2970 1.4667
8 H :dxx -0.0026 0.0038 0.0010 -0.0054 0.0063 0.0139 -0.0228
9 H :dyy -0.0026 0.0038 -0.0010 -0.0054 0.0063 0.0139 -0.0228
10 H :dzz -0.0047 0.0015 0.0000 -0.0077 -0.0024 -0.0041 -0.0339
11 H :dxx -0.0549 -0.0021 -0.0068 -0.0992 0.0063 0.0100 -0.5452
12 H :dyy -0.0549 -0.0021 0.0068 -0.0992 0.0063 0.0100 -0.5452
13 H :dzz -0.0463 0.0417 -0.0000 -0.0653 0.0669 0.2055 -0.4455
14 H :fxxz 0.0040 0.0653 0.0007 -0.1779 0.0452 0.2359 0.0919
15 H :fyyz 0.0040 0.0653 -0.0007 -0.1779 0.0452 0.2359 0.0919
16 H :fzzz 0.0009 0.0571 0.0000 -0.1854 0.0441 0.2425 0.0922
17 Cl :s 0.0114 -0.0067 0.0000 -0.0035 0.0297 -0.0109 -0.0036
18 Cl :s 0.1911 -0.1149 0.0000 -0.0652 0.5664 -0.2116 -0.0670
19 Cl :s 0.2373 -0.1208 0.0000 -0.1684 2.1307 -0.8608 -0.2051
20 Cl :s -3.9122 2.5671 -0.0000 1.3454 -11.1320 5.0500 1.5415
21 Cl :s 1.7739 0.2318 0.0000 -1.0287 12.5962 -3.9818 -2.0848
22 Cl :s 10.3563 -10.5360 0.0000 -2.3820 13.8191 -12.2943 -2.5310
23 Cl :pz -0.4193 -0.9016 -0.0000 -0.5168 -0.3649 -0.1062 -0.9134
24 Cl :pz -1.6621 -3.5894 -0.0000 -1.8345 -0.9372 0.0527 -2.8989
25 Cl :pz 2.0846 4.0563 0.0000 2.3613 2.6356 1.5483 5.1826
26 Cl :pz -3.7194 -6.6600 0.0000 -4.0350 -5.3436 -3.1443 -9.0461
27 Cl :pz 1.2223 3.9412 0.0000 1.3584 0.8458 2.1965 2.2232
28 Cl :dxx -0.1153 0.0584 -0.0683 0.0842 -0.2908 0.1399 0.0668
29 Cl :dyy -0.1153 0.0584 0.0683 0.0842 -0.2908 0.1399 0.0668
30 Cl :dzz -0.0983 0.0916 0.0000 -0.0499 -0.2719 0.0273 -0.0257
31 Cl :dxx -0.5148 0.3669 -0.0531 0.1790 -1.4916 0.6721 0.1414
32 Cl :dyy -0.5148 0.3669 0.0531 0.1790 -1.4916 0.6721 0.1414
33 Cl :dzz -0.5444 0.3090 -0.0000 0.1652 -1.5319 0.8489 0.3473
34 Cl :dxx -1.7702 1.5498 -0.4864 0.7535 -3.4203 2.3581 0.4262
35 Cl :dyy -1.7702 1.5498 0.4864 0.7535 -3.4203 2.3581 0.4262
36 Cl :dzz -1.8464 1.2351 -0.0000 -0.0234 -4.0230 0.7031 -0.0009
37 Cl :fxxz 0.0160 0.0224 -0.0002 0.0096 0.0314 0.0329 0.0449
38 Cl :fyyz 0.0160 0.0224 0.0002 0.0096 0.0314 0.0329 0.0449
39 Cl :fzzz 0.0092 0.0078 -0.0000 0.0100 0.0193 0.0031 0.0269
40 Cl :fxxz 0.4857 0.8600 0.0043 0.5166 0.7278 0.4711 1.2197
41 Cl :fyyz 0.4857 0.8600 -0.0043 0.5166 0.7278 0.4711 1.2197
42 Cl :fzzz 0.5071 0.9228 0.0000 0.5446 0.7938 0.6385 1.4165
43 Cl :g500 -0.0312 0.0148 0.0084 0.0101 -0.0836 0.0326 0.0230
44 Cl :g500 -0.0624 0.0297 -0.0000 0.0203 -0.1673 0.0652 0.0460
45 Cl :g500 -0.0580 0.0458 0.0071 0.0289 -0.1483 0.0655 0.0061
46 Cl :g500 -0.0312 0.0148 -0.0084 0.0101 -0.0836 0.0326 0.0230
47 Cl :g500 -0.0580 0.0458 -0.0071 0.0289 -0.1483 0.0655 0.0061
48 Cl :g500 -0.0262 0.0280 0.0000 0.0088 -0.0714 0.0165 -0.0144
Orbital 15
1 H :s -0.3531
2 H :s -0.6333
3 H :s 3.0898
4 H :s -0.6274
5 H :pz 0.7556
6 H :pz -3.0405
7 H :pz 1.9814
10 H :dzz -0.0113
11 H :dxx -0.1702
12 H :dyy -0.1702
13 H :dzz -0.1825
14 H :fxxz 0.2612
15 H :fyyz 0.2612
16 H :fzzz 0.3053
18 Cl :s 0.1544
19 Cl :s 0.5892
20 Cl :s -3.4566
21 Cl :s 3.0010
22 Cl :s 5.3582
23 Cl :pz 2.7846
24 Cl :pz 9.1371
25 Cl :pz -13.4552
26 Cl :pz 23.0822
27 Cl :pz -4.2089
28 Cl :dxx 0.0900
29 Cl :dyy 0.0900
30 Cl :dzz -0.4495
31 Cl :dxx -0.7618
32 Cl :dyy -0.7618
33 Cl :dzz 0.1761
34 Cl :dxx -1.4236
35 Cl :dyy -1.4236
36 Cl :dzz -1.2852
37 Cl :fxxz -0.0723
38 Cl :fyyz -0.0723
39 Cl :fzzz -0.0530
40 Cl :fxxz -2.9585
41 Cl :fyyz -2.9585
42 Cl :fzzz -3.1052
43 Cl :g500 0.0304
44 Cl :g500 0.0608
45 Cl :g500 -0.1180
46 Cl :g500 0.0304
47 Cl :g500 -0.1180
48 Cl :g500 -0.1386
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0000 -0.0043 0.0404 -0.4469 -0.6580 -0.1224 -0.5763
2 H :px -0.0001 0.0071 -0.1407 1.6069 2.4117 0.4686 2.1841
3 H :px -0.0001 -0.0202 0.0824 -0.9389 -1.6337 -0.1718 -0.3070
4 H :dxz 0.0000 -0.0003 -0.0004 -0.0020 0.0029 0.0001 -0.0152
5 H :dxz -0.0001 -0.0033 -0.0083 0.0069 -0.0153 0.0284 0.1391
6 H :fxxx 0.0000 -0.0012 0.0150 -0.1670 -0.2449 -0.0469 -0.2203
7 H :fxyy 0.0000 -0.0012 0.0150 -0.1670 -0.2449 -0.0469 -0.2203
8 H :fxzz 0.0000 -0.0016 0.0147 -0.1680 -0.2502 -0.0476 -0.2246
9 Cl :px -1.0015 0.0071 -1.2370 -0.1344 -0.0657 3.2875 -0.2515
10 Cl :px -0.0010 -0.9514 -4.7533 -0.4533 -0.1915 10.5480 -0.8596
11 Cl :px 0.0041 -0.0267 5.3660 0.5653 0.3520 -15.8764 1.0703
12 Cl :px 0.0028 0.0254 -8.4845 -0.8478 -0.6580 26.1882 -1.5383
13 Cl :px 0.0006 -0.0350 3.2638 0.5681 0.5884 -4.8409 0.3784
14 Cl :dxz 0.0029 0.0032 -0.0040 0.1184 -0.1186 -0.0161 -0.7349
15 Cl :dxz -0.0082 -0.0020 -0.0068 0.0026 -0.0725 0.0223 1.2962
16 Cl :dxz 0.0001 0.0077 -0.0391 0.5236 -1.0189 -0.0122 0.9296
17 Cl :fxxx -0.0004 0.0008 0.0168 0.0030 0.0039 -0.0661 0.0068
18 Cl :fxyy -0.0004 0.0008 0.0168 0.0030 0.0039 -0.0661 0.0068
19 Cl :fxzz -0.0006 -0.0005 0.0151 -0.0060 -0.0065 -0.0666 -0.0145
20 Cl :fxxx -0.0003 -0.0031 1.1451 0.1114 0.0822 -3.5999 0.1548
21 Cl :fxyy -0.0003 -0.0031 1.1451 0.1114 0.0822 -3.5999 0.1548
22 Cl :fxzz -0.0001 -0.0078 1.1477 0.1272 0.1005 -3.6075 0.4753
23 Cl :g500 0.0008 0.0004 0.0017 -0.0013 0.0137 -0.0055 -0.2457
24 Cl :g500 0.0008 0.0004 0.0017 -0.0013 0.0137 -0.0055 -0.2457
25 Cl :g500 0.0008 0.0005 0.0007 0.0031 0.0109 -0.0034 -0.2411
Orbital 8 9 10 11 12
1 H :px 0.0000 0.6860 -2.1397 -0.1146 0.2227
2 H :px -0.0000 -2.6407 8.1481 0.4250 -0.8418
3 H :px 0.0000 1.1626 -1.5917 -0.1665 1.0311
4 H :dxz 0.0000 0.0122 0.0144 0.0088 -0.1413
5 H :dxz 0.0000 -0.0655 -0.1220 -0.0595 1.3763
6 H :fxxx -0.0009 0.2545 -0.8137 -0.0447 0.0846
7 H :fxyy 0.0027 0.2545 -0.8137 -0.0447 0.0846
8 H :fxzz 0.0000 0.2811 -0.8025 -0.0382 0.0765
9 Cl :px -0.0000 0.0433 -0.3021 1.0075 -0.3391
10 Cl :px -0.0000 0.1950 -1.0317 4.6726 -1.0640
11 Cl :px 0.0000 -0.3887 1.5664 -11.4179 0.6344
12 Cl :px 0.0000 0.9742 -2.7346 30.8230 0.6070
13 Cl :px 0.0000 -0.3869 0.6673 -2.7135 0.1293
14 Cl :dxz 0.0000 -0.5688 0.1200 0.0188 0.1135
15 Cl :dxz -0.0000 0.9599 -0.1473 -0.0488 -0.1084
16 Cl :dxz 0.0000 0.9465 -0.1455 -0.0853 0.8469
17 Cl :fxxx 0.0216 -0.0160 0.0019 -0.1836 -0.0253
18 Cl :fxyy -0.0649 -0.0160 0.0019 -0.1836 -0.0253
19 Cl :fxzz -0.0000 0.0382 0.0393 -0.1820 0.0458
20 Cl :fxxx -0.2167 0.0043 0.4555 -4.2093 0.0373
21 Cl :fxyy 0.6501 0.0043 0.4555 -4.2093 0.0373
22 Cl :fxzz -0.0000 -0.6788 0.0699 -4.1558 -0.6684
23 Cl :g500 0.0006 -0.1808 0.0320 0.0079 0.0244
24 Cl :g500 -0.0018 -0.1808 0.0320 0.0079 0.0244
25 Cl :g500 0.0000 -0.1836 0.0149 0.0093 -0.0370
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0000 -0.0043 0.0404 -0.4469 -0.6580 -0.1224 -0.5763
2 H :py -0.0001 0.0071 -0.1407 1.6069 2.4117 0.4686 2.1841
3 H :py -0.0001 -0.0202 0.0824 -0.9389 -1.6337 -0.1718 -0.3070
4 H :dyz 0.0000 -0.0003 -0.0004 -0.0020 0.0029 0.0001 -0.0152
5 H :dyz -0.0001 -0.0033 -0.0083 0.0069 -0.0153 0.0284 0.1391
6 H :fxxy 0.0000 -0.0012 0.0150 -0.1670 -0.2449 -0.0469 -0.2203
7 H :fyyy 0.0000 -0.0012 0.0150 -0.1670 -0.2449 -0.0469 -0.2203
8 H :fyzz 0.0000 -0.0016 0.0147 -0.1680 -0.2502 -0.0476 -0.2246
9 Cl :py -1.0015 0.0071 -1.2370 -0.1344 -0.0657 3.2875 -0.2515
10 Cl :py -0.0010 -0.9514 -4.7533 -0.4533 -0.1915 10.5480 -0.8596
11 Cl :py 0.0041 -0.0267 5.3660 0.5653 0.3520 -15.8764 1.0703
12 Cl :py 0.0028 0.0254 -8.4845 -0.8478 -0.6580 26.1882 -1.5383
13 Cl :py 0.0006 -0.0350 3.2638 0.5681 0.5884 -4.8409 0.3784
14 Cl :dyz 0.0029 0.0032 -0.0040 0.1184 -0.1186 -0.0161 -0.7349
15 Cl :dyz -0.0082 -0.0020 -0.0068 0.0026 -0.0725 0.0223 1.2962
16 Cl :dyz 0.0001 0.0077 -0.0391 0.5236 -1.0189 -0.0122 0.9296
17 Cl :fxxy -0.0004 0.0008 0.0168 0.0030 0.0039 -0.0661 0.0068
18 Cl :fyyy -0.0004 0.0008 0.0168 0.0030 0.0039 -0.0661 0.0068
19 Cl :fyzz -0.0006 -0.0005 0.0151 -0.0060 -0.0065 -0.0666 -0.0145
20 Cl :fxxy -0.0003 -0.0031 1.1451 0.1114 0.0822 -3.5999 0.1548
21 Cl :fyyy -0.0003 -0.0031 1.1451 0.1114 0.0822 -3.5999 0.1548
22 Cl :fyzz -0.0001 -0.0078 1.1477 0.1272 0.1005 -3.6075 0.4753
23 Cl :g500 0.0008 0.0004 0.0017 -0.0013 0.0137 -0.0055 -0.2457
24 Cl :g500 0.0008 0.0004 0.0017 -0.0013 0.0137 -0.0055 -0.2457
25 Cl :g500 0.0008 0.0005 0.0007 0.0031 0.0109 -0.0034 -0.2411
Orbital 8 9 10 11 12
1 H :py 0.0000 0.6860 -2.1397 -0.1146 0.2227
2 H :py -0.0000 -2.6407 8.1481 0.4250 -0.8418
3 H :py 0.0000 1.1626 -1.5917 -0.1665 1.0311
4 H :dyz 0.0000 0.0122 0.0144 0.0088 -0.1413
5 H :dyz 0.0000 -0.0655 -0.1220 -0.0595 1.3763
6 H :fxxy 0.0027 0.2545 -0.8137 -0.0447 0.0846
7 H :fyyy -0.0009 0.2545 -0.8137 -0.0447 0.0846
8 H :fyzz 0.0000 0.2811 -0.8025 -0.0382 0.0765
9 Cl :py -0.0000 0.0433 -0.3021 1.0075 -0.3391
10 Cl :py -0.0000 0.1950 -1.0317 4.6726 -1.0640
11 Cl :py 0.0000 -0.3887 1.5664 -11.4179 0.6344
12 Cl :py 0.0000 0.9742 -2.7346 30.8230 0.6070
13 Cl :py 0.0000 -0.3869 0.6673 -2.7135 0.1293
14 Cl :dyz -0.0000 -0.5688 0.1200 0.0188 0.1135
15 Cl :dyz 0.0000 0.9599 -0.1473 -0.0488 -0.1084
16 Cl :dyz -0.0000 0.9465 -0.1455 -0.0853 0.8469
17 Cl :fxxy -0.0649 -0.0160 0.0019 -0.1836 -0.0253
18 Cl :fyyy 0.0216 -0.0160 0.0019 -0.1836 -0.0253
19 Cl :fyzz -0.0000 0.0382 0.0393 -0.1820 0.0458
20 Cl :fxxy 0.6501 0.0043 0.4555 -4.2093 0.0373
21 Cl :fyyy -0.2167 0.0043 0.4555 -4.2093 0.0373
22 Cl :fyzz -0.0000 -0.6788 0.0699 -4.1558 -0.6684
23 Cl :g500 -0.0018 -0.1808 0.0320 0.0079 0.0244
24 Cl :g500 0.0006 -0.1808 0.0320 0.0079 0.0244
25 Cl :g500 -0.0000 -0.1836 0.0149 0.0093 -0.0370
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy -0.0021 -0.0134 0.0364 -0.1372 0.0139 0.0000 -0.0010
2 H :dxy 0.0135 0.0850 -0.2483 1.0692 -0.1917 -0.0000 0.0694
3 H :fxyz -0.0014 -0.0066 -0.0004 -0.0090 0.1428 -0.0000 -0.0135
4 Cl :dxy 0.1366 -0.9048 -0.1899 0.0665 -0.1135 0.0000 -0.3647
5 Cl :dxy 0.1062 1.5760 0.3472 -0.1285 -0.6368 -0.0000 -2.3902
6 Cl :dxy 0.9728 0.9833 0.2600 -0.2328 -0.1306 0.0000 -0.6059
7 Cl :fxyz 0.0004 0.0216 -0.0947 -0.0197 -0.1492 0.0000 0.0846
8 Cl :fxyz -0.0086 -0.1797 0.9571 0.4723 0.0515 -0.0000 -0.0289
9 Cl :g500 -0.0168 -0.2923 -0.0636 0.0183 0.0077 -0.2887 0.4435
10 Cl :g500 -0.0168 -0.2923 -0.0636 0.0183 0.0077 0.2887 0.4435
11 Cl :g500 -0.0143 -0.2936 -0.0695 0.0707 0.7200 0.0000 0.2426
Orbital 8 9 10
1 H :dxy 0.0021 0.0535 -1.2354
2 H :dxy -0.1432 0.0791 0.6540
3 H :fxyz 0.0342 1.0076 0.0738
4 Cl :dxy 0.0177 0.0971 -0.0409
5 Cl :dxy 0.0738 -0.2014 0.1385
6 Cl :dxy 0.0470 -0.0351 -0.0817
7 Cl :fxyz 1.2591 -0.0857 -0.0538
8 Cl :fxyz -0.7255 0.1964 0.1228
9 Cl :g500 -0.0295 0.0452 -0.0020
10 Cl :g500 -0.0295 0.0452 -0.0020
11 Cl :g500 0.0713 -0.1694 -0.0608
Total CPU time used in SIRIUS : 1.56 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 : -460.4297324051059377
Iter. 1: Coupled cluster CC2 energy : -460.4296893002157844
Iter. 2: Coupled cluster CC2 energy : -460.4312490853841382
Iter. 3: Coupled cluster CC2 energy : -460.4314119081525405
Iter. 4: Coupled cluster CC2 energy : -460.4313671818308080
Iter. 5: Coupled cluster CC2 energy : -460.4313678470351761
Iter. 6: Coupled cluster CC2 energy : -460.4313698440545863
Iter. 7: Coupled cluster CC2 energy : -460.4313694469418010
Iter. 8: Coupled cluster CC2 energy : -460.4313693611381950
Iter. 9: Coupled cluster CC2 energy : -460.4313693886606984
Iter. 10: Coupled cluster CC2 energy : -460.4313693902391833
CC2 energy converged to within 0.10D-07 is -460.431369390239
Final 2-norm of the CC vector function: 2.48546590D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0712368986
Total MP2 energy: -460.4297324051
Total CC2 energy: -460.4313693902
+--------------------------------------------+
! 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 0.3734818985 10.1629594360
2 0.5005295930 13.6201030626
3 0.5327177289 14.4959867964
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.057887491723591
@@ 1 2 -459.930839797273791
@@ 1 3 -459.898651661343820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8918 %
Double Excitation Contribution : 3.1082 %
||T1||/||T2|| : 5.5833
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 | | 0.937772 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.054546 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.037691 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | 0.041540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.196867
Printed all double excitations greater than 0.035260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9528 %
Double Excitation Contribution : 3.0472 %
||T1||/||T2|| : 5.6407
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 | | -0.676407 |
| 3 3 | 1 2 | 285 | | 0.676407 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.041816 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.041816 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.046991 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.046991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.196929
Printed all double excitations greater than 0.034912
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3381 %
Double Excitation Contribution : 3.6619 %
||T1||/||T2|| : 5.1292
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 | | 0.681132 |
| 1 1 | 3 5 | 175 | | 0.329941 |
| 2 2 | 1 2 | 239 | | 0.360580 |
| 2 2 | 2 2 | 240 | | -0.210520 |
| 3 3 | 1 2 | 285 | | 0.360580 |
| 3 3 | 2 2 | 286 | | -0.210520 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.038363 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.044703 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.044703 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.040333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.196304
Printed all double excitations greater than 0.038272
--------------------------
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 0.2324861126 6.3262689328
2 0.4672050729 12.7132967433
3 0.4867299266 13.2445950379
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.198883277661196
@@ 1 2 -459.964164317347525
@@ 1 3 -459.944639463687224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4646 %
Double Excitation Contribution (+/-): 0.1462 % / 0.3891 %
||T1||/||T2|| : 13.6301
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 | | 0.921511 |
| 1 1 | 2 5 | 174 | | 0.302685 |
| 1 1 | 4 5 | 176 | | 0.203758 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.014907 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.016335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199464
Printed all double excitations greater than 0.014634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1396 %
Double Excitation Contribution (+/-): 0.3306 % / 0.5297 %
||T1||/||T2|| : 10.7346
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 | | 0.658548 |
| 2 2 | 2 2 | 240 | | -0.210009 |
| 3 3 | 1 2 | 285 | | 0.658548 |
| 3 3 | 2 2 | 286 | | -0.210009 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.021127 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.021127 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199138
Printed all double excitations greater than 0.018551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9863 %
Double Excitation Contribution (+/-): 0.2859 % / 0.7278 %
||T1||/||T2|| : 9.8818
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 | | 0.667681 |
| 2 2 | 2 2 | 240 | | -0.205654 |
| 3 3 | 1 2 | 285 | | -0.667681 |
| 3 3 | 2 2 | 286 | | 0.205654 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.020417 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.020417 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.034985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.020136
*******************************************************************************
--------------------------
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 0.2060471017 5.6068268502
2 0.4255227111 11.5790619831
3 0.4666255793 12.6975279212
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.225322288520829
@@ 2 2 -460.005846679093111
@@ 2 3 -459.964743810913262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5876 %
Double Excitation Contribution : 4.4124 %
||T1||/||T2|| : 4.6544
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 | | 0.942030 |
| 1 2 | 2 2 | 160 | | 0.199980 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.105741 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.049901 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.045827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.195538
Printed all double excitations greater than 0.042011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7454 %
Double Excitation Contribution : 4.2546 %
||T1||/||T2|| : 4.7438
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 | | 0.914442 |
| 1 2 | 3 2 | 161 | | 0.259224 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.051773 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.083884 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.074853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.195699
Printed all double excitations greater than 0.041253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1428 %
Double Excitation Contribution : 3.8572 %
||T1||/||T2|| : 4.9926
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 | | -0.235357 |
| 1 2 | 3 2 | 161 | | 0.941064 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.040488 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.047755 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.071878 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.041630 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.055064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.196105
Printed all double excitations greater than 0.039279
*******************************************************************************
--------------------------
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 0.1863005792 5.0694966402
2 0.4090591157 11.1310647623
3 0.4578079056 12.4575868129
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.245068810999612
@@ 2 2 -460.022310274526319
@@ 2 3 -459.973561484666106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8835 %
Double Excitation Contribution (+/-): 0.2265 % / 0.8900 %
||T1||/||T2|| : 9.4109
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 | | 0.947733 |
| 1 2 | 2 2 | 160 | | 0.229236 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.043937 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.023070 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.025115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198880
Printed all double excitations greater than 0.021133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7812 %
Double Excitation Contribution (+/-): 0.3637 % / 0.8550 %
||T1||/||T2|| : 9.0028
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 | | 0.893454 |
| 1 2 | 3 2 | 161 | | 0.335551 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.024514 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.034860 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.038467 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.024173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.198777
Printed all double excitations greater than 0.022080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6979 %
Double Excitation Contribution (+/-): 0.3944 % / 0.9076 %
||T1||/||T2|| : 8.7063
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 | | -0.299805 |
| 1 2 | 3 2 | 161 | | 0.927550 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.023997 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.030730 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.027826 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.026891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198694
Printed all double excitations greater than 0.022822
*******************************************************************************
--------------------------
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 0.2060471017 5.6068268502
2 0.4255227111 11.5790619831
3 0.4666255793 12.6975279212
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.225322288520829
@@ 3 2 -460.005846679093111
@@ 3 3 -459.964743810913262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5876 %
Double Excitation Contribution : 4.4124 %
||T1||/||T2|| : 4.6544
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 | | 0.942030 |
| 1 3 | 2 2 | 182 | | 0.199980 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.045827 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.105741 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.049901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.195538
Printed all double excitations greater than 0.042011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7454 %
Double Excitation Contribution : 4.2546 %
||T1||/||T2|| : 4.7438
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 | | 0.914442 |
| 1 3 | 3 2 | 183 | | 0.259224 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.051773 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.074853 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.083884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.195699
Printed all double excitations greater than 0.041253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1428 %
Double Excitation Contribution : 3.8572 %
||T1||/||T2|| : 4.9926
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 | | -0.235357 |
| 1 3 | 3 2 | 183 | | 0.941064 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.047755 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.040488 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.041630 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.055064 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.071878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.196105
Printed all double excitations greater than 0.039279
*******************************************************************************
--------------------------
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 0.1863005792 5.0694966402
2 0.4090591157 11.1310647623
3 0.4578079056 12.4575868129
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.245068810999669
@@ 3 2 -460.022310274526319
@@ 3 3 -459.973561484666163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8835 %
Double Excitation Contribution (+/-): 0.2265 % / 0.8900 %
||T1||/||T2|| : 9.4109
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 | | 0.947733 |
| 1 3 | 2 2 | 182 | | 0.229236 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.025115 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.043937 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.023070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198880
Printed all double excitations greater than 0.021133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7812 %
Double Excitation Contribution (+/-): 0.3637 % / 0.8550 %
||T1||/||T2|| : 9.0028
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 | | 0.893454 |
| 1 3 | 3 2 | 183 | | 0.335551 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.024514 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.024173 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.034860 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.038467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.198777
Printed all double excitations greater than 0.022080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6979 %
Double Excitation Contribution (+/-): 0.3944 % / 0.9076 %
||T1||/||T2|| : 8.7063
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 | | -0.299805 |
| 1 3 | 3 2 | 183 | | 0.927550 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.023997 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.027826 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.026891 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.030730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198694
Printed all double excitations greater than 0.022822
*******************************************************************************
--------------------------
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 0.5005294322 13.6200986866
2 0.5028534372 13.6833380813
3 0.5489745910 14.9383585179
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.930839958088995
@@ 4 2 -459.928515953024487
@@ 4 3 -459.882394799215092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4596 %
Double Excitation Contribution : 3.5404 %
||T1||/||T2|| : 5.2197
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 | | 0.674688 |
| 3 2 | 1 2 | 79 | | 0.674679 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.041703 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050164 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.043578 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.041705 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.043578 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.196428
Printed all double excitations greater than 0.037632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5998 %
Double Excitation Contribution : 3.4002 %
||T1||/||T2|| : 5.3301
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 | | -0.667266 |
| 3 2 | 1 2 | 79 | | 0.667269 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.041731 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.040977 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.040977 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.041731 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.040977 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.040977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.196570
Printed all double excitations greater than 0.036879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8131 %
Double Excitation Contribution : 3.1869 %
||T1||/||T2|| : 5.5116
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 | | 0.661140 |
| 3 2 | 2 2 | 80 | | -0.661160 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.035794 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.035792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.196787
Printed all double excitations greater than 0.035704
*******************************************************************************
--------------------------
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 0.4867289938 13.2445696576
2 0.5042978150 13.7226416014
3 0.5276012831 14.3567612254
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.944640396397574
@@ 4 2 -459.927071575194816
@@ 4 3 -459.903768107091707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9863 %
Double Excitation Contribution (+/-): 0.2859 % / 0.7279 %
||T1||/||T2|| : 9.8817
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 | | 0.667677 |
| 2 3 | 2 2 | 126 | | -0.205665 |
| 3 2 | 1 2 | 79 | | 0.667680 |
| 3 2 | 2 2 | 80 | | -0.205673 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.020410 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.020411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.020137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8456 %
Double Excitation Contribution (+/-): 0.3032 % / 0.8512 %
||T1||/||T2|| : 9.2534
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 | | 0.677787 |
| 3 2 | 1 2 | 79 | | -0.677786 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024183 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.021489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1102 %
Double Excitation Contribution (+/-): 0.2443 % / 0.6454 %
||T1||/||T2|| : 10.5542
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 | | 0.202951 |
| 2 3 | 2 2 | 126 | | 0.656276 |
| 3 2 | 1 2 | 79 | | 0.202967 |
| 3 2 | 2 2 | 80 | | 0.656302 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.004269 |
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.004049 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.004269 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004905 |
| 3 2 1 1 | 3 2 5 4 | 95 71 | (-) 15705 | 0.003802 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.003978 |
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.004048 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004904 |
| 3 2 1 1 | 2 3 4 5 | 71 95 | (-) 21033 | -0.003802 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.003978 |
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.003922 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.008799 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | (-) 15774 | 0.003778 |
| 1 2 3 1 | 32 2 1 4 | 169 71 | (-) 15779 | -0.005138 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005956 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.013002 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.005661 |
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.005585 |
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.004378 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.006351 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.005162 |
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.003922 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005955 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.013002 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.005661 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.006351 |
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.005585 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.005161 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.008798 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | (-) 41326 | -0.003778 |
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.004378 |
| 3 1 1 2 | 2 33 4 2 | 71 191 | (-) 42441 | -0.005137 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | (-) 28257 | -0.004176 |
| 1 1 3 2 | 34 12 1 1 | 171 127 | (-) 28269 | -0.004643 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004428 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.008748 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | (-) 40353 | 0.004176 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.003900 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.007878 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.008748 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.005332 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.003899 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.004135 |
| 1 1 3 2 | 33 27 1 2 | 170 185 | (-) 41202 | 0.003939 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004428 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.004829 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.004135 |
| 1 1 3 2 | 26 34 1 2 | 163 192 | (-) 42756 | 0.003939 |
| 1 1 3 2 | 27 35 1 2 | 164 193 | (+) 42980 | 0.003828 |
| 1 1 3 2 | 33 35 2 2 | 213 193 | (-) 43029 | -0.004643 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.003858 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.004549 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.017437 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.016442 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.007678 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.008064 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.004206 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007542 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.008170 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004148 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.004523 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.003852 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.006822 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.011430 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (+) 74463 | -0.004068 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.005447 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.004031 |
| 4 1 1 1 | 2 41 1 4 | 2 170 | (-) 74574 | -0.003965 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | -0.003981 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.006542 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.014878 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007003 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004094 |
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | 0.004269 |
| 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | 0.003937 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.005803 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.007775 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.005682 |
| 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.005120 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006283 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.007171 |
| 2 1 3 1 | 10 37 2 4 | 134 166 | (-) 74118 | 0.004164 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.010827 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004345 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006437 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.005562 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.003858 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.004549 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.005801 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.006539 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.017439 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.016445 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.007676 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.008063 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.004205 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007541 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.008168 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004147 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.004523 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.003852 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007003 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004094 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.006818 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.011425 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (+) 88585 | -0.004066 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.005445 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.004030 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.007774 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.010825 |
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | 0.004270 |
| 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | 0.003938 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.005680 |
| 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.005119 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006282 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007170 |
| 2 3 3 3 | 20 1 2 1 | 144 262 | (-) 88240 | 0.004164 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006436 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.005562 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.014876 |
| 2 3 3 3 | 12 4 1 1 | 113 265 | (-) 88650 | -0.003964 |
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004344 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | -0.003980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.003773
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 : -460.4313693902391833
Iter. 1: Coupled cluster CCSD energy : -460.4402963835039486
Iter. 2: Coupled cluster CCSD energy : -460.4461543378635611
Iter. 3: Coupled cluster CCSD energy : -460.4460997924166463
Iter. 4: Coupled cluster CCSD energy : -460.4460797269175600
Iter. 5: Coupled cluster CCSD energy : -460.4460995340202771
Iter. 6: Coupled cluster CCSD energy : -460.4461016168039009
Iter. 7: Coupled cluster CCSD energy : -460.4461008149448844
Iter. 8: Coupled cluster CCSD energy : -460.4461012492909049
Iter. 9: Coupled cluster CCSD energy : -460.4461012067268371
Iter. 10: Coupled cluster CCSD energy : -460.4461011739292644
Iter. 11: Coupled cluster CCSD energy : -460.4461011752525224
CCSD energy converged to within 0.10D-07 is -460.446101175253
Final 2-norm of the CC vector function: 4.56680588D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0712368986
Total RSTAR energy: -460.4313693902
Total CCSD energy: -460.4461011753
+--------------------------------------------+
! 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 0.3713866488 10.1059447917
2 0.4977111363 13.5434089562
3 0.5308178694 14.4442889893
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.074714526424714
@@ 1 2 -459.948390038923776
@@ 1 3 -459.915283305868229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0635 %
Double Excitation Contribution : 4.9365 %
||T1||/||T2|| : 4.3883
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 | | 0.922779 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.091183 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.048334 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | 0.047393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9297
Printed all single excitations greater than 0.195001
Printed all double excitations greater than 0.044436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9378 %
Double Excitation Contribution : 4.0622 %
||T1||/||T2|| : 4.8597
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 | | -0.671753 |
| 3 3 | 1 2 | 285 | | 0.671753 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.045614 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.045614 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.050400 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.050400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.195896
Printed all double excitations greater than 0.040310
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7753 %
Double Excitation Contribution : 5.2247 %
||T1||/||T2|| : 4.2591
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 | | 0.707915 |
| 1 1 | 3 5 | 175 | | 0.339681 |
| 2 2 | 1 2 | 239 | | 0.314999 |
| 2 2 | 2 2 | 240 | | -0.212114 |
| 3 3 | 1 2 | 285 | | 0.314999 |
| 3 3 | 2 2 | 286 | | -0.212114 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.059271 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.054187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.194705
Printed all double excitations greater than 0.045715
--------------------------
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 0.2310589303 6.2874333273
2 0.4652312147 12.6595853293
3 0.4844532040 13.1826422650
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.215042244961239
@@ 1 2 -459.980869960566224
@@ 1 3 -459.961647971283298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2883 %
Double Excitation Contribution (+/-): 0.1502 % / 0.5614 %
||T1||/||T2|| : 11.8116
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 | | 0.919753 |
| 1 1 | 2 5 | 174 | | 0.304949 |
| 1 1 | 4 5 | 176 | | 0.204968 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.016976 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.019912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199287
Printed all double excitations greater than 0.016872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9602 %
Double Excitation Contribution (+/-): 0.3248 % / 0.7150 %
||T1||/||T2|| : 9.7555
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 | | 0.652221 |
| 2 2 | 2 2 | 240 | | -0.226627 |
| 3 3 | 1 2 | 285 | | 0.652221 |
| 3 3 | 2 2 | 286 | | -0.226627 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.024603 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.024603 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198957
Printed all double excitations greater than 0.020394
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7944 %
Double Excitation Contribution (+/-): 0.2417 % / 0.9639 %
||T1||/||T2|| : 9.0525
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 | | 0.664628 |
| 2 2 | 2 2 | 240 | | -0.212127 |
| 3 3 | 1 2 | 285 | | -0.664628 |
| 3 3 | 2 2 | 286 | | 0.212127 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.023729 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.023729 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.035665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021960
*******************************************************************************
--------------------------
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 0.2001825084 5.4472431470
2 0.4245619488 11.5529183093
3 0.4666656589 12.6986185423
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.245918666896614
@@ 2 2 -460.021539226468064
@@ 2 3 -459.979435516339947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3751 %
Double Excitation Contribution : 7.6249 %
||T1||/||T2|| : 3.4807
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 | | 0.921563 |
| 1 2 | 2 2 | 160 | | 0.211996 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.160996 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.073378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.192224
Printed all double excitations greater than 0.055226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6849 %
Double Excitation Contribution : 5.3151 %
||T1||/||T2|| : 4.2207
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 | | 0.888884 |
| 1 2 | 3 2 | 161 | | 0.307401 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.093113 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.073578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.194612
Printed all double excitations greater than 0.046109
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4392 %
Double Excitation Contribution : 4.5608 %
||T1||/||T2|| : 4.5745
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 | | -0.275044 |
| 1 2 | 3 2 | 161 | | 0.922311 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.045143 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.073300 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.046422 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.051649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.195386
Printed all double excitations greater than 0.042712
*******************************************************************************
--------------------------
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 0.1827182222 4.9720157470
2 0.4078564082 11.0983374254
3 0.4582917184 12.4707520300
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.263382953030828
@@ 2 2 -460.038244767074673
@@ 2 3 -459.987809456839216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2613 %
Double Excitation Contribution (+/-): 0.1731 % / 1.5656 %
||T1||/||T2|| : 7.5177
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 | | 0.941094 |
| 1 2 | 2 2 | 160 | | 0.240408 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.069186 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.035474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198254
Printed all double excitations greater than 0.026372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5952 %
Double Excitation Contribution (+/-): 0.2928 % / 1.1120 %
||T1||/||T2|| : 8.3775
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 | | 0.872876 |
| 1 2 | 3 2 | 161 | | 0.376134 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.028389 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.046424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.198590
Printed all double excitations greater than 0.023705
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6150 %
Double Excitation Contribution (+/-): 0.2996 % / 1.0854 %
||T1||/||T2|| : 8.4381
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 | | -0.332721 |
| 1 2 | 3 2 | 161 | | 0.910145 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.024697 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.031540 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.024545 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.025928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198610
Printed all double excitations greater than 0.023537
*******************************************************************************
--------------------------
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 0.2001825084 5.4472431470
2 0.4245619488 11.5529183093
3 0.4666656589 12.6986185423
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.245918666896102
@@ 3 2 -460.021539226467894
@@ 3 3 -459.979435516339777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3751 %
Double Excitation Contribution : 7.6249 %
||T1||/||T2|| : 3.4807
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 | | 0.921563 |
| 1 3 | 2 2 | 182 | | 0.211996 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.160996 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.073378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.192224
Printed all double excitations greater than 0.055226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6849 %
Double Excitation Contribution : 5.3151 %
||T1||/||T2|| : 4.2207
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 | | 0.888884 |
| 1 3 | 3 2 | 183 | | 0.307401 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.073578 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.093113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.194612
Printed all double excitations greater than 0.046109
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4392 %
Double Excitation Contribution : 4.5608 %
||T1||/||T2|| : 4.5745
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 | | -0.275044 |
| 1 3 | 3 2 | 183 | | 0.922311 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.045143 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.046422 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.051649 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.073300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.195386
Printed all double excitations greater than 0.042712
*******************************************************************************
--------------------------
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 0.1827182222 4.9720157470
2 0.4078564082 11.0983374254
3 0.4582917184 12.4707520300
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.263382953030543
@@ 3 2 -460.038244767074502
@@ 3 3 -459.987809456839102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2613 %
Double Excitation Contribution (+/-): 0.1731 % / 1.5656 %
||T1||/||T2|| : 7.5177
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 | | 0.941094 |
| 1 3 | 2 2 | 182 | | 0.240408 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.069186 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.035474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198254
Printed all double excitations greater than 0.026372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5952 %
Double Excitation Contribution (+/-): 0.2928 % / 1.1120 %
||T1||/||T2|| : 8.3775
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 | | 0.872876 |
| 1 3 | 3 2 | 183 | | 0.376134 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.028389 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.046424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.198590
Printed all double excitations greater than 0.023705
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6150 %
Double Excitation Contribution (+/-): 0.2996 % / 1.0854 %
||T1||/||T2|| : 8.4381
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 | | -0.332721 |
| 1 3 | 3 2 | 183 | | 0.910145 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.024697 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.024545 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.025928 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.031540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198610
Printed all double excitations greater than 0.023537
*******************************************************************************
--------------------------
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 0.4977109365 13.5434035192
2 0.4997952633 13.6001209361
3 0.5443635910 14.8128868242
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.948390238732088
@@ 4 2 -459.946305911948741
@@ 4 3 -459.901737584269483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3817 %
Double Excitation Contribution : 4.6183 %
||T1||/||T2|| : 4.5445
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 | | 0.669803 |
| 3 2 | 1 2 | 79 | | 0.669803 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.045482 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.055464 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.045043 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.045482 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.045043 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.055464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.195327
Printed all double excitations greater than 0.042981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5414 %
Double Excitation Contribution : 4.4586 %
||T1||/||T2|| : 4.6291
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 | | -0.661623 |
| 3 2 | 1 2 | 79 | | 0.661623 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.046037 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.046037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.195491
Printed all double excitations greater than 0.042231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5616 %
Double Excitation Contribution : 4.4384 %
||T1||/||T2|| : 4.6401
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 | | 0.653105 |
| 3 2 | 2 2 | 80 | | -0.653101 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.008640 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.008640 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009795 |
| 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | 0.010033 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010003 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009796 |
| 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | -0.010033 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010003 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | 0.012774 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.010501 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.032794 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.015376 |
| 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | -0.015449 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.032794 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.015449 |
| 1 2 3 1 | 26 3 1 4 | 163 72 | 15996 | 0.009225 |
| 1 2 3 1 | 33 3 2 4 | 213 72 | 16046 | -0.009225 |
| 1 2 3 1 | 34 2 1 5 | 171 94 | 20910 | -0.016580 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.016580 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | 0.013809 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.032794 |
| 3 1 1 2 | 3 12 4 1 | 72 127 | 28170 | 0.009225 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.015449 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.016580 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | -0.012774 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | -0.013809 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.010501 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.032794 |
| 3 1 1 2 | 3 27 4 2 | 72 185 | 41104 | 0.009225 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.015376 |
| 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | -0.015449 |
| 3 1 1 2 | 2 35 5 2 | 94 193 | 42910 | -0.016580 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.028276 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.009269 |
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.010884 |
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.008931 |
| 1 1 3 2 | 33 12 1 1 | 170 127 | 28268 | -0.009057 |
| 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | -0.010283 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.028276 |
| 1 1 3 2 | 32 23 1 2 | 169 181 | 40309 | 0.010283 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.028276 |
| 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | 0.010283 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.009269 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.009269 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.010884 |
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.010884 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.028276 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.009269 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.010884 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.008931 |
| 1 1 3 2 | 33 27 1 2 | 170 185 | 41202 | -0.009057 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.008931 |
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.008931 |
| 1 1 3 2 | 22 33 1 2 | 159 191 | 42529 | 0.010283 |
| 1 1 3 2 | 26 34 1 2 | 163 192 | 42756 | -0.009058 |
| 1 1 3 2 | 33 34 2 2 | 213 192 | 42806 | 0.009058 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.010477 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.010460 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.034360 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.016516 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.008503 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.018171 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.008451 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.011099 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.010477 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.025986 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.011999 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.009800 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.008973 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.010136 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.015611 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.008765 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.020978 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011311 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.014815 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.036444 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.017825 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.015611 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.009115 |
| 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | 0.009940 |
| 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | 0.008450 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.020978 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011311 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.010477 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.014815 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.010468 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.016516 |
| 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | -0.010842 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.020978 |
| 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | 0.010385 |
| 2 1 3 1 | 10 37 2 4 | 134 166 | 74118 | 0.008466 |
| 2 1 3 1 | 14 37 2 4 | 138 166 | 74122 | -0.011311 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.021192 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.012899 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.015611 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.015611 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.010460 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.014815 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.010468 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.014815 |
| 4 3 1 3 | 1 2 1 1 | 1 263 | 88244 | -0.011311 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.034360 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.016517 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.008503 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.018172 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.008451 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.011099 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | -0.010477 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.017825 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.015611 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.009115 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.025986 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.011999 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.009800 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.015611 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.015611 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.008765 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.021192 |
| 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | -0.009940 |
| 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | -0.008450 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.016516 |
| 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | 0.010842 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.020978 |
| 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | -0.010385 |
| 2 3 3 3 | 20 1 2 1 | 144 262 | 88240 | -0.008467 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.012899 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.015611 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.036444 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.008973 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.010136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.195511
Printed all double excitations greater than 0.008427
*******************************************************************************
--------------------------
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 0.4844540740 13.1826659389
2 0.5009568612 13.6317296237
3 0.5241642001 14.2632334393
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.961647101281869
@@ 4 2 -459.945144314017966
@@ 4 3 -459.921936975105211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7945 %
Double Excitation Contribution (+/-): 0.2416 % / 0.9640 %
||T1||/||T2|| : 9.0527
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 | | 0.664630 |
| 2 3 | 2 2 | 126 | | -0.212118 |
| 3 2 | 1 2 | 79 | | 0.664629 |
| 3 2 | 2 2 | 80 | | -0.212119 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.023733 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.023733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6118 %
Double Excitation Contribution (+/-): 0.2502 % / 1.1380 %
||T1||/||T2|| : 8.4283
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 | | 0.676612 |
| 3 2 | 1 2 | 79 | | -0.676612 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.026703 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.026703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.198607
Printed all double excitations greater than 0.023564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8642 %
Double Excitation Contribution (+/-): 0.1930 % / 0.9428 %
||T1||/||T2|| : 9.3295
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 | | 0.209029 |
| 2 3 | 2 2 | 126 | | 0.652182 |
| 3 2 | 1 2 | 79 | | 0.209030 |
| 3 2 | 2 2 | 80 | | 0.652191 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005208 |
| 3 2 1 1 | 3 2 5 4 | 95 71 | (-) 15705 | 0.004885 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.004997 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005207 |
| 3 2 1 1 | 2 3 4 5 | 71 95 | (-) 21033 | -0.004885 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.004997 |
| 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | 0.004440 |
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.004450 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | 0.005185 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.009359 |
| 1 2 3 1 | 32 2 1 4 | 169 71 | (-) 15779 | -0.006428 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005659 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.016399 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007825 |
| 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | -0.004876 |
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.011925 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.004392 |
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.005045 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.007868 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.009966 |
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.004450 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005659 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.016398 |
| 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | 0.004876 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007825 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.007868 |
| 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | -0.004440 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | -0.005185 |
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.011925 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.009966 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.004392 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.009359 |
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.005045 |
| 3 1 1 2 | 2 33 4 2 | 71 191 | (-) 42441 | -0.006428 |
| 1 1 3 2 | 34 12 1 1 | 171 127 | (-) 28269 | -0.005119 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004447 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.015845 |
| 1 1 3 2 | 32 23 1 2 | 169 181 | (-) 40309 | -0.005526 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.004944 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.006079 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.004955 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.015845 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.006157 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.004944 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.006079 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.004508 |
| 1 1 3 2 | 33 27 1 2 | 170 185 | (-) 41202 | 0.004815 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004447 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.004536 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.004508 |
| 1 1 3 2 | 22 33 1 2 | 159 191 | (-) 42529 | -0.005526 |
| 1 1 3 2 | 26 34 1 2 | 163 192 | (-) 42756 | 0.004815 |
| 1 1 3 2 | 33 35 2 2 | 213 193 | (-) 43029 | -0.005119 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.004431 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.005587 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.014523 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.016553 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.006164 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.008001 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006549 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.008936 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.005532 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.005172 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.004919 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.012190 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.005655 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.004525 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | -0.004359 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.007471 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.017030 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007854 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005557 |
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | 0.005134 |
| 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | 0.004298 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.006425 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005687 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.008303 |
| 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.005612 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006177 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.010841 |
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | 0.005205 |
| 2 1 3 1 | 10 37 2 4 | 134 166 | (-) 74118 | 0.004376 |
| 2 1 3 1 | 14 37 2 4 | 138 166 | (-) 74122 | -0.005611 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.010748 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006523 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.007946 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.004431 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.005587 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.006425 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.007471 |
| 4 3 1 3 | 1 2 1 1 | 1 263 | (-) 88244 | 0.005611 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.014523 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.016553 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.006164 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.008001 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006549 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.008936 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.005532 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.005172 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007854 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005557 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.004919 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.012190 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.005655 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.004525 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005687 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.010748 |
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | 0.005134 |
| 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | 0.004298 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.008303 |
| 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.005612 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006177 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.010841 |
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | 0.005205 |
| 2 3 3 3 | 20 1 2 1 | 144 262 | (-) 88240 | 0.004376 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006523 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.007946 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.017030 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | -0.004359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198861
Printed all double excitations greater than 0.004263
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 : -460.4461011752525224
Iter. 1: Coupled cluster CC3 energy : -460.4579967027485736
Iter. 2: Coupled cluster CC3 energy : -460.4583818689857253
Iter. 3: Coupled cluster CC3 energy : -460.4586772471392351
Iter. 4: Coupled cluster CC3 energy : -460.4587010200630175
Iter. 5: Coupled cluster CC3 energy : -460.4586920730652650
Iter. 6: Coupled cluster CC3 energy : -460.4586925957625567
Iter. 7: Coupled cluster CC3 energy : -460.4586931752672285
Iter. 8: Coupled cluster CC3 energy : -460.4586929781503386
Iter. 9: Coupled cluster CC3 energy : -460.4586929646876001
Iter. 10: Coupled cluster CC3 energy : -460.4586929501716668
Iter. 11: Coupled cluster CC3 energy : -460.4586929491281353
CC3 energy converged to within 0.10D-07 is -460.458692949128
Final 2-norm of the CC vector function: 1.27376345D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0712368986
Total RSTAR energy: -460.4461011753
Total CC3 energy: -460.4586929491
+--------------------------------------------+
! 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= 0.530818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3671749072 9.9913374730
2 0.4952947787 13.4776565207
3 0.5276093704 14.3569812911
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.091518041892755
@@ 1 2 -459.963398170418657
@@ 1 3 -459.931083578714833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9039 %
Double Excitation Contribution : 6.0961 %
||T1||/||T2|| : 3.9248
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 | | 0.920086 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.109677 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.053342 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.056507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9299
Printed all single excitations greater than 0.193808
Printed all double excitations greater than 0.049381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7977 %
Double Excitation Contribution : 5.2023 %
||T1||/||T2|| : 4.2687
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 | | -0.667646 |
| 3 3 | 1 2 | 285 | | 0.667646 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.058269 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.058269 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.057473 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.057473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.194728
Printed all double excitations greater than 0.045617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0010 %
Double Excitation Contribution : 6.9990 %
||T1||/||T2|| : 3.6453
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 | | 0.709452 |
| 1 1 | 3 5 | 175 | | 0.336090 |
| 2 2 | 1 2 | 239 | | 0.302219 |
| 2 2 | 2 2 | 240 | | -0.208667 |
| 3 3 | 1 2 | 285 | | 0.302219 |
| 3 3 | 2 2 | 286 | | -0.208667 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.076146 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.066269 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.057862 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.057862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.192874
Printed all double excitations greater than 0.052911
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= 0.527609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367182 9.991529
2 0.495294 13.477646
3 0.527616 14.357166
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.931076787064512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9039 %
Double Excitation Contribution : 6.0961 %
||T1||/||T2|| : 3.9248
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 | | 0.920085 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.109678 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.053343 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.056507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9299
Printed all single excitations greater than 0.193808
Printed all double excitations greater than 0.049381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7977 %
Double Excitation Contribution : 5.2023 %
||T1||/||T2|| : 4.2687
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 | | -0.667646 |
| 3 3 | 1 2 | 285 | | 0.667646 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.058269 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.058269 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.057473 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.057473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.194728
Printed all double excitations greater than 0.045617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0030 %
Double Excitation Contribution : 6.9970 %
||T1||/||T2|| : 3.6458
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 | | 0.709458 |
| 1 1 | 3 5 | 175 | | 0.336076 |
| 2 2 | 1 2 | 239 | | 0.302239 |
| 2 2 | 2 2 | 240 | | -0.208672 |
| 3 3 | 1 2 | 285 | | 0.302239 |
| 3 3 | 2 2 | 286 | | -0.208672 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.076141 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.066255 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.057843 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.057843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.192876
Printed all double excitations greater than 0.052904
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= 0.495294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367277 9.994115
2 0.495336 13.478768
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.963357325410414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9202 %
Double Excitation Contribution : 6.0798 %
||T1||/||T2|| : 3.9304
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 | | 0.920121 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.109438 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.053236 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.056427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.193825
Printed all double excitations greater than 0.049315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8191 %
Double Excitation Contribution : 5.1809 %
||T1||/||T2|| : 4.2781
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 | | -0.667756 |
| 3 3 | 1 2 | 285 | | 0.667756 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.058003 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.058003 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.057355 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.057355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.194750
Printed all double excitations greater than 0.045523
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.367277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367628 10.003665
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.367628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367627 10.003646
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 -460.091065715948787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9770 %
Double Excitation Contribution : 6.0230 %
||T1||/||T2|| : 3.9501
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 | | 0.920272 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.108578 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.052807 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.056131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9299
Printed all single excitations greater than 0.193883
Printed all double excitations greater than 0.049084
--------------------------
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= 0.484453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2321198385 6.3163021074
2 0.4641179718 12.6292924506
3 0.4827188099 13.1354470004
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.226573110658137
@@ 1 2 -459.994574977282753
@@ 1 3 -459.975974139272410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1598 %
Double Excitation Contribution (+/-): 0.1797 % / 0.6605 %
||T1||/||T2|| : 10.8640
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 | | 0.919864 |
| 1 1 | 2 5 | 174 | | 0.303773 |
| 1 1 | 4 5 | 176 | | 0.204036 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019349 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.022166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6624 %
Double Excitation Contribution (+/-): 0.4336 % / 0.9040 %
||T1||/||T2|| : 8.5884
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 | | 0.651670 |
| 2 2 | 2 2 | 240 | | -0.225817 |
| 3 3 | 1 2 | 285 | | 0.651670 |
| 3 3 | 2 2 | 286 | | -0.225817 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.030594 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.030594 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.033787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198658
Printed all double excitations greater than 0.023131
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4373 %
Double Excitation Contribution (+/-): 0.3198 % / 1.2430 %
||T1||/||T2|| : 7.9366
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 | | 0.664662 |
| 2 2 | 2 2 | 240 | | -0.208218 |
| 3 3 | 1 2 | 285 | | -0.664662 |
| 3 3 | 2 2 | 286 | | 0.208218 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.029872 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.029872 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.042495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025002
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= 0.482719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232120 6.316299
2 0.464116 12.629235
3 0.482716 13.135383
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.975976480442682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1598 %
Double Excitation Contribution (+/-): 0.1797 % / 0.6605 %
||T1||/||T2|| : 10.8640
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 | | 0.919864 |
| 1 1 | 2 5 | 174 | | 0.303773 |
| 1 1 | 4 5 | 176 | | 0.204036 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019349 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.022166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6624 %
Double Excitation Contribution (+/-): 0.4336 % / 0.9040 %
||T1||/||T2|| : 8.5884
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 | | 0.651670 |
| 2 2 | 2 2 | 240 | | -0.225817 |
| 3 3 | 1 2 | 285 | | 0.651670 |
| 3 3 | 2 2 | 286 | | -0.225817 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.030594 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.030594 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.033787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198658
Printed all double excitations greater than 0.023131
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4373 %
Double Excitation Contribution (+/-): 0.3198 % / 1.2430 %
||T1||/||T2|| : 7.9366
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 | | 0.664662 |
| 2 2 | 2 2 | 240 | | -0.208218 |
| 3 3 | 1 2 | 285 | | -0.664662 |
| 3 3 | 2 2 | 286 | | 0.208218 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.029872 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.029872 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.042495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025002
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= 0.464116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232118 6.316264
2 0.464128 12.629562
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.994565080138614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1598 %
Double Excitation Contribution (+/-): 0.1797 % / 0.6605 %
||T1||/||T2|| : 10.8640
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 | | 0.919863 |
| 1 1 | 2 5 | 174 | | 0.303774 |
| 1 1 | 4 5 | 176 | | 0.204036 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019349 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.022166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6648 %
Double Excitation Contribution (+/-): 0.4325 % / 0.9026 %
||T1||/||T2|| : 8.5963
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 | | 0.651675 |
| 2 2 | 2 2 | 240 | | -0.225831 |
| 3 3 | 1 2 | 285 | | 0.651675 |
| 3 3 | 2 2 | 286 | | -0.225831 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.030553 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.030553 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.033731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198660
Printed all double excitations greater than 0.023110
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232311 6.321508
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232311 6.321508
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 -460.226381799963690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1709 %
Double Excitation Contribution (+/-): 0.1769 % / 0.6522 %
||T1||/||T2|| : 10.9370
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 | | 0.919884 |
| 1 1 | 2 5 | 174 | | 0.303830 |
| 1 1 | 4 5 | 176 | | 0.204051 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019112 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.021975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018211
*******************************************************************************
--------------------------
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= 0.466666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1936767869 5.2702134610
2 0.4210524588 11.4574202280
3 0.4635898238 12.6149208116
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.265016162225550
@@ 2 2 -460.037640490363685
@@ 2 3 -459.995103125315950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9816 %
Double Excitation Contribution : 10.0184 %
||T1||/||T2|| : 2.9969
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 | | 0.908083 |
| 1 2 | 2 2 | 160 | | 0.215010 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.197317 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.085867 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.063669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.189717
Printed all double excitations greater than 0.063304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9944 %
Double Excitation Contribution : 7.0056 %
||T1||/||T2|| : 3.6434
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 | | -0.202813 |
| 1 2 | 2 2 | 160 | | 0.882905 |
| 1 2 | 3 2 | 161 | | 0.294385 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.055127 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.120413 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.053080 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.087325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192867
Printed all double excitations greater than 0.052936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0304 %
Double Excitation Contribution : 5.9696 %
||T1||/||T2|| : 3.9688
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 | | -0.264051 |
| 1 2 | 3 2 | 161 | | 0.919501 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.054805 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.057791 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.085145 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.059599 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.062973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.193939
Printed all double excitations greater than 0.048866
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= 0.463590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193685 5.270449
2 0.421052 11.457405
3 0.463589 12.614907
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.995103623715465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9817 %
Double Excitation Contribution : 10.0183 %
||T1||/||T2|| : 2.9969
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 | | 0.908087 |
| 1 2 | 2 2 | 160 | | 0.214994 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.197317 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.085866 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.063670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.189717
Printed all double excitations greater than 0.063303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9943 %
Double Excitation Contribution : 7.0057 %
||T1||/||T2|| : 3.6434
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 | | -0.202795 |
| 1 2 | 2 2 | 160 | | 0.882917 |
| 1 2 | 3 2 | 161 | | 0.294360 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.055128 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.120416 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.053081 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.087326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192867
Printed all double excitations greater than 0.052936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0305 %
Double Excitation Contribution : 5.9695 %
||T1||/||T2|| : 3.9688
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 | | -0.264005 |
| 1 2 | 3 2 | 161 | | 0.919517 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.054805 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.057791 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.085147 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.059593 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.062974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.193939
Printed all double excitations greater than 0.048865
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= 0.421052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193828 5.274316
2 0.421107 11.458893
Converged root to diff. -0.000055 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -460.037586362505238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0314 %
Double Excitation Contribution : 9.9686 %
||T1||/||T2|| : 3.0052
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 | | 0.908385 |
| 1 2 | 2 2 | 160 | | 0.214887 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.196573 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.085644 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.063529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.189770
Printed all double excitations greater than 0.063146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0329 %
Double Excitation Contribution : 6.9671 %
||T1||/||T2|| : 3.6542
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 | | -0.202654 |
| 1 2 | 2 2 | 160 | | 0.883167 |
| 1 2 | 3 2 | 161 | | 0.294344 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.054846 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.119785 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.052916 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.086972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.192907
Printed all double excitations greater than 0.052791
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.193828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194530 5.293417
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194528 5.293370
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 -460.264165160881134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2496 %
Double Excitation Contribution : 9.7504 %
||T1||/||T2|| : 3.0424
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 | | 0.909693 |
| 1 2 | 2 2 | 160 | | 0.214400 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.193268 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.084668 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.062874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.190000
Printed all double excitations greater than 0.062451
*******************************************************************************
--------------------------
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= 0.458292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1783067364 4.8519731114
2 0.4054156826 11.0319219046
3 0.4555434308 12.3959673201
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.280386212727706
@@ 2 2 -460.053277266506257
@@ 2 3 -460.003149518319731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7141 %
Double Excitation Contribution (+/-): 0.2166 % / 2.0694 %
||T1||/||T2|| : 6.5381
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 | | 0.937554 |
| 1 2 | 2 2 | 160 | | 0.243356 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.085749 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.041626 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.030256 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.030875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197701
Printed all double excitations greater than 0.030238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0767 %
Double Excitation Contribution (+/-): 0.4255 % / 1.4978 %
||T1||/||T2|| : 7.1410
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 | | -0.203042 |
| 1 2 | 2 2 | 160 | | 0.872951 |
| 1 2 | 3 2 | 161 | | 0.368304 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.038536 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.060382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198067
Printed all double excitations greater than 0.027736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0625 %
Double Excitation Contribution (+/-): 0.4304 % / 1.5072 %
||T1||/||T2|| : 7.1142
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 | | -0.329111 |
| 1 2 | 3 2 | 161 | | 0.909979 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.042003 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.028489 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.037107 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.030977 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.030158 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.031533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.198053
Printed all double excitations greater than 0.027839
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= 0.455543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178306 4.851957
2 0.405410 11.031758
3 0.455537 12.395798
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -460.003155745761205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7141 %
Double Excitation Contribution (+/-): 0.2166 % / 2.0694 %
||T1||/||T2|| : 6.5381
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 | | 0.937558 |
| 1 2 | 2 2 | 160 | | 0.243343 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.085749 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.041626 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.030256 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.030876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197701
Printed all double excitations greater than 0.030238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0767 %
Double Excitation Contribution (+/-): 0.4255 % / 1.4978 %
||T1||/||T2|| : 7.1410
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 | | -0.203029 |
| 1 2 | 2 2 | 160 | | 0.872974 |
| 1 2 | 3 2 | 161 | | 0.368252 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.038537 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.060384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198067
Printed all double excitations greater than 0.027737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0625 %
Double Excitation Contribution (+/-): 0.4303 % / 1.5071 %
||T1||/||T2|| : 7.1143
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 | | -0.329048 |
| 1 2 | 3 2 | 161 | | 0.910006 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.042003 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.028489 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.037108 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.030974 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.030154 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.031534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.198053
Printed all double excitations greater than 0.027839
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= 0.405410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178438 4.855551
2 0.405459 11.033087
Converged root to diff. -0.000049 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -460.053234443559063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7281 %
Double Excitation Contribution (+/-): 0.2154 % / 2.0566 %
||T1||/||T2|| : 6.5586
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 | | 0.937672 |
| 1 2 | 2 2 | 160 | | 0.243202 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.085331 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.041503 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.030174 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.030715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197715
Printed all double excitations greater than 0.030146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0910 %
Double Excitation Contribution (+/-): 0.4214 % / 1.4876 %
||T1||/||T2|| : 7.1682
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 | | -0.202808 |
| 1 2 | 2 2 | 160 | | 0.873115 |
| 1 2 | 3 2 | 161 | | 0.368194 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.038221 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.060017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198082
Printed all double excitations greater than 0.027633
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178972 4.870078
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178972 4.870077
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 -460.279720889309658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7801 %
Double Excitation Contribution (+/-): 0.2110 % / 2.0088 %
||T1||/||T2|| : 6.6369
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 | | 0.938096 |
| 1 2 | 2 2 | 160 | | 0.242679 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.083759 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.041012 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.029860 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.030146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.197768
Printed all double excitations greater than 0.029798
*******************************************************************************
--------------------------
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= 0.466666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1936767869 5.2702134610
2 0.4210524588 11.4574202280
3 0.4635898238 12.6149208116
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.265016162225038
@@ 3 2 -460.037640490363458
@@ 3 3 -459.995103125315666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9816 %
Double Excitation Contribution : 10.0184 %
||T1||/||T2|| : 2.9969
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 | | 0.908083 |
| 1 3 | 2 2 | 182 | | 0.215010 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.197317 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.085867 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.063669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.189717
Printed all double excitations greater than 0.063304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9944 %
Double Excitation Contribution : 7.0056 %
||T1||/||T2|| : 3.6434
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 | | -0.202813 |
| 1 3 | 2 2 | 182 | | 0.882905 |
| 1 3 | 3 2 | 183 | | 0.294385 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.055127 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.087325 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.120413 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.053080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192867
Printed all double excitations greater than 0.052936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0304 %
Double Excitation Contribution : 5.9696 %
||T1||/||T2|| : 3.9688
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 | | -0.264051 |
| 1 3 | 3 2 | 183 | | 0.919501 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.057791 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.054805 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.059599 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.062973 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.085145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.193939
Printed all double excitations greater than 0.048866
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= 0.463590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193685 5.270449
2 0.421052 11.457405
3 0.463589 12.614907
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.995103623715124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9817 %
Double Excitation Contribution : 10.0183 %
||T1||/||T2|| : 2.9969
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 | | 0.908087 |
| 1 3 | 2 2 | 182 | | 0.214994 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.197317 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.085866 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.063670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.189717
Printed all double excitations greater than 0.063303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9943 %
Double Excitation Contribution : 7.0057 %
||T1||/||T2|| : 3.6434
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 | | -0.202795 |
| 1 3 | 2 2 | 182 | | 0.882917 |
| 1 3 | 3 2 | 183 | | 0.294360 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.055128 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.087326 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.120416 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.053081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192867
Printed all double excitations greater than 0.052936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0305 %
Double Excitation Contribution : 5.9695 %
||T1||/||T2|| : 3.9688
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 | | -0.264005 |
| 1 3 | 3 2 | 183 | | 0.919517 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.057791 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.054805 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.059593 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.062974 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.085147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.193939
Printed all double excitations greater than 0.048865
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= 0.421052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193828 5.274316
2 0.421107 11.458893
Converged root to diff. -0.000055 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -460.037586362504840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0314 %
Double Excitation Contribution : 9.9686 %
||T1||/||T2|| : 3.0052
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 | | 0.908385 |
| 1 3 | 2 2 | 182 | | 0.214887 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.196573 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.085644 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.063529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.189770
Printed all double excitations greater than 0.063146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0329 %
Double Excitation Contribution : 6.9671 %
||T1||/||T2|| : 3.6542
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 | | -0.202654 |
| 1 3 | 2 2 | 182 | | 0.883167 |
| 1 3 | 3 2 | 183 | | 0.294344 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.054846 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.086972 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.119785 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.052916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.192907
Printed all double excitations greater than 0.052791
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.193828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194530 5.293417
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194528 5.293370
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 -460.264165160880680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2496 %
Double Excitation Contribution : 9.7504 %
||T1||/||T2|| : 3.0424
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 | | 0.909693 |
| 1 3 | 2 2 | 182 | | 0.214400 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.193268 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.084668 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.062874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.190000
Printed all double excitations greater than 0.062451
*******************************************************************************
--------------------------
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= 0.458292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1783067364 4.8519731114
2 0.4054156826 11.0319219046
3 0.4555434308 12.3959673201
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.280386212727194
@@ 3 2 -460.053277266505972
@@ 3 3 -460.003149518319390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7141 %
Double Excitation Contribution (+/-): 0.2166 % / 2.0694 %
||T1||/||T2|| : 6.5381
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 | | 0.937554 |
| 1 3 | 2 2 | 182 | | 0.243356 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.030875 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.085749 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.041626 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.030256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197701
Printed all double excitations greater than 0.030238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0767 %
Double Excitation Contribution (+/-): 0.4255 % / 1.4978 %
||T1||/||T2|| : 7.1410
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 | | -0.203042 |
| 1 3 | 2 2 | 182 | | 0.872951 |
| 1 3 | 3 2 | 183 | | 0.368304 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.038536 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.060382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198067
Printed all double excitations greater than 0.027736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0625 %
Double Excitation Contribution (+/-): 0.4304 % / 1.5072 %
||T1||/||T2|| : 7.1142
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 | | -0.329111 |
| 1 3 | 3 2 | 183 | | 0.909979 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.028489 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.042003 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.030977 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.030158 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.031533 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.037107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.198053
Printed all double excitations greater than 0.027839
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= 0.455543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178306 4.851957
2 0.405410 11.031758
3 0.455537 12.395798
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -460.003155745760807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7141 %
Double Excitation Contribution (+/-): 0.2166 % / 2.0694 %
||T1||/||T2|| : 6.5381
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 | | 0.937558 |
| 1 3 | 2 2 | 182 | | 0.243343 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.030876 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.085749 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.041626 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.030256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197701
Printed all double excitations greater than 0.030238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0767 %
Double Excitation Contribution (+/-): 0.4255 % / 1.4978 %
||T1||/||T2|| : 7.1410
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 | | -0.203029 |
| 1 3 | 2 2 | 182 | | 0.872974 |
| 1 3 | 3 2 | 183 | | 0.368252 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.038537 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.060384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198067
Printed all double excitations greater than 0.027737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0625 %
Double Excitation Contribution (+/-): 0.4303 % / 1.5071 %
||T1||/||T2|| : 7.1143
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 | | -0.329048 |
| 1 3 | 3 2 | 183 | | 0.910006 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.028489 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.042003 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.030974 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.030154 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.031534 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.037108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.198053
Printed all double excitations greater than 0.027839
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= 0.405410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178438 4.855551
2 0.405459 11.033087
Converged root to diff. -0.000049 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -460.053234443558551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7281 %
Double Excitation Contribution (+/-): 0.2154 % / 2.0566 %
||T1||/||T2|| : 6.5586
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 | | 0.937672 |
| 1 3 | 2 2 | 182 | | 0.243202 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.030715 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.085331 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.041503 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.030174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197715
Printed all double excitations greater than 0.030146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0910 %
Double Excitation Contribution (+/-): 0.4214 % / 1.4876 %
||T1||/||T2|| : 7.1682
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 | | -0.202808 |
| 1 3 | 2 2 | 182 | | 0.873115 |
| 1 3 | 3 2 | 183 | | 0.368194 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.038221 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.060017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198082
Printed all double excitations greater than 0.027633
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178972 4.870078
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178972 4.870077
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 -460.279720889309147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7801 %
Double Excitation Contribution (+/-): 0.2110 % / 2.0088 %
||T1||/||T2|| : 6.6369
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 | | 0.938096 |
| 1 3 | 2 2 | 182 | | 0.242679 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.030146 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.083759 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.041012 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.029860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.197768
Printed all double excitations greater than 0.029798
*******************************************************************************
--------------------------
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= 0.544364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4952788159 13.4772221495
2 0.4973925545 13.5347399043
3 0.5424682570 14.7613121640
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.963414133266497
@@ 4 2 -459.961300394605928
@@ 4 3 -459.916224692087724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0656 %
Double Excitation Contribution : 5.9344 %
||T1||/||T2|| : 3.9813
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 | | 0.665057 |
| 3 2 | 1 2 | 79 | | 0.665057 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.058140 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061644 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052966 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.058140 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.052966 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.193975
Printed all double excitations greater than 0.048721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2668 %
Double Excitation Contribution : 5.7332 %
||T1||/||T2|| : 4.0549
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 | | -0.656904 |
| 3 2 | 1 2 | 79 | | 0.656904 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.058621 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.049817 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.049817 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.058621 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.049817 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.049817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.194182
Printed all double excitations greater than 0.047888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4228 %
Double Excitation Contribution : 5.5772 %
||T1||/||T2|| : 4.1146
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 | | 0.648507 |
| 3 2 | 2 2 | 80 | | -0.648503 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010228 |
| 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | 0.010400 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010196 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010228 |
| 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | -0.010400 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010196 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | 0.014483 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.011933 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.035296 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.016184 |
| 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | -0.015902 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.035296 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.015902 |
| 1 2 3 1 | 26 3 1 4 | 163 72 | 15996 | 0.009506 |
| 1 2 3 1 | 33 3 2 4 | 213 72 | 16046 | -0.009506 |
| 1 2 3 1 | 34 2 1 5 | 171 94 | 20910 | -0.017252 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.017252 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | 0.013367 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.035296 |
| 3 1 1 2 | 3 12 4 1 | 72 127 | 28170 | 0.009506 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.015902 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.017252 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | -0.014483 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | -0.013367 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.011933 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.035296 |
| 3 1 1 2 | 3 27 4 2 | 72 185 | 41104 | 0.009506 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.016184 |
| 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | -0.015902 |
| 3 1 1 2 | 2 35 5 2 | 94 193 | 42910 | -0.017252 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.037426 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.010963 |
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.013428 |
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.009775 |
| 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | -0.011180 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.037426 |
| 1 1 3 2 | 32 23 1 2 | 169 181 | 40309 | 0.011180 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.037426 |
| 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | 0.011180 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.010963 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.010963 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.013428 |
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.013428 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.037426 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.010963 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.013428 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.009775 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.009775 |
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.009775 |
| 1 1 3 2 | 22 33 1 2 | 159 191 | 42529 | 0.011180 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.010745 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.012489 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.045250 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.020986 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.009832 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.021486 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.012121 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.010745 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.029396 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.013456 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.010767 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.010460 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.010893 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.016120 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.022681 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011787 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.017593 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.042448 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.009482 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.018815 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.016120 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.009607 |
| 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | 0.010501 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.022681 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011787 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.010745 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.017593 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.012609 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.017945 |
| 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | -0.011856 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.022681 |
| 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | 0.011097 |
| 2 1 3 1 | 14 37 2 4 | 138 166 | 74122 | -0.011787 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.026021 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.009482 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.013908 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.016120 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.016120 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.012489 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.017594 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.012610 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.017594 |
| 4 3 1 3 | 1 2 1 1 | 1 263 | 88244 | -0.011787 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.045250 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.020986 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.009832 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.021486 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.012121 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | -0.010745 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.018815 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.016120 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.009607 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.029397 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.013456 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.010767 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.016120 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.016120 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.026021 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.009482 |
| 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | -0.010501 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.017945 |
| 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | 0.011856 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.022681 |
| 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | -0.011097 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.013908 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.016120 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.042448 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.009482 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.010460 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.010893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.194343
Printed all double excitations greater than 0.009446
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= 0.542468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495279 13.477238
2 0.497393 13.534745
3 0.542469 14.761330
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 -459.916224050951996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0656 %
Double Excitation Contribution : 5.9344 %
||T1||/||T2|| : 3.9813
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 | | 0.665057 |
| 3 2 | 1 2 | 79 | | 0.665057 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.058140 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061644 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052966 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.058140 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.052966 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.193975
Printed all double excitations greater than 0.048721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2668 %
Double Excitation Contribution : 5.7332 %
||T1||/||T2|| : 4.0549
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 | | -0.656904 |
| 3 2 | 1 2 | 79 | | 0.656904 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.058621 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.049817 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.049817 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.058621 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.049817 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.049817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.194182
Printed all double excitations greater than 0.047888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4228 %
Double Excitation Contribution : 5.5772 %
||T1||/||T2|| : 4.1146
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 | | 0.648507 |
| 3 2 | 2 2 | 80 | | -0.648503 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010228 |
| 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | 0.010400 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010196 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010228 |
| 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | -0.010400 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010196 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | 0.014483 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.011933 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.035296 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.016184 |
| 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | -0.015902 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.035296 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.015902 |
| 1 2 3 1 | 26 3 1 4 | 163 72 | 15996 | 0.009506 |
| 1 2 3 1 | 33 3 2 4 | 213 72 | 16046 | -0.009506 |
| 1 2 3 1 | 34 2 1 5 | 171 94 | 20910 | -0.017252 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.017252 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | 0.013367 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.035296 |
| 3 1 1 2 | 3 12 4 1 | 72 127 | 28170 | 0.009506 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.015902 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.017252 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | -0.014483 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | -0.013367 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.011933 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.035296 |
| 3 1 1 2 | 3 27 4 2 | 72 185 | 41104 | 0.009506 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.016184 |
| 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | -0.015902 |
| 3 1 1 2 | 2 35 5 2 | 94 193 | 42910 | -0.017252 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.037426 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.010963 |
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.013428 |
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.009775 |
| 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | -0.011180 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.037426 |
| 1 1 3 2 | 32 23 1 2 | 169 181 | 40309 | 0.011180 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.037426 |
| 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | 0.011180 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.010963 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.010963 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.013428 |
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.013428 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.037426 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.010963 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.013428 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.009775 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.009775 |
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.009775 |
| 1 1 3 2 | 22 33 1 2 | 159 191 | 42529 | 0.011180 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.010745 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.012489 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.045250 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.020986 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.009832 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.021486 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.012121 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.010745 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.029396 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.013456 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.010767 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.010460 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.010893 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.016120 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.022681 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011787 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.017593 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.042448 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.009482 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.018815 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.016120 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.009607 |
| 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | 0.010501 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.022681 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011787 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.010745 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.017593 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.012609 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.017945 |
| 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | -0.011856 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.022681 |
| 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | 0.011097 |
| 2 1 3 1 | 14 37 2 4 | 138 166 | 74122 | -0.011787 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.026021 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.009482 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.013908 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.016120 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.016120 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.012489 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.017594 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.012610 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.017594 |
| 4 3 1 3 | 1 2 1 1 | 1 263 | 88244 | -0.011787 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.045250 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.020986 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.009832 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.021486 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.012121 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | -0.010745 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.018815 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.016120 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.009607 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.029397 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.013456 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.010767 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.016120 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.016120 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.026021 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.009482 |
| 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | -0.010501 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.017945 |
| 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | 0.011856 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.022681 |
| 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | -0.011097 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.013908 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.016120 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.042448 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.009482 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.010460 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.010893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.194343
Printed all double excitations greater than 0.009446
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= 0.497393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495334 13.478720
2 0.497437 13.535945
Converged root to diff. -0.000044 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.961256116285711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0997 %
Double Excitation Contribution : 5.9003 %
||T1||/||T2|| : 3.9935
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 | | 0.665231 |
| 3 2 | 1 2 | 79 | | 0.665231 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.057810 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061495 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052796 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.057810 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.052796 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.194010
Printed all double excitations greater than 0.048581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2954 %
Double Excitation Contribution : 5.7046 %
||T1||/||T2|| : 4.0657
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 | | -0.657009 |
| 3 2 | 1 2 | 79 | | 0.657009 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.058316 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.049631 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.049631 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.058316 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.049631 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.049631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.194212
Printed all double excitations greater than 0.047769
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.495334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495335 13.478739
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.963358398763887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0997 %
Double Excitation Contribution : 5.9003 %
||T1||/||T2|| : 3.9935
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 | | 0.665231 |
| 3 2 | 1 2 | 79 | | 0.665231 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.057810 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061495 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052796 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.057810 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.052796 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.194010
Printed all double excitations greater than 0.048581
*******************************************************************************
--------------------------
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= 0.524164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4826880112 13.1346089250
2 0.4988085087 13.5732699772
3 0.5229069381 14.2290215992
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.976004937976313
@@ 4 2 -459.959884440437065
@@ 4 3 -459.935786011010237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4302 %
Double Excitation Contribution (+/-): 0.3215 % / 1.2483 %
||T1||/||T2|| : 7.9185
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 | | 0.664633 |
| 2 3 | 2 2 | 126 | | -0.208226 |
| 3 2 | 1 2 | 79 | | 0.664633 |
| 3 2 | 2 2 | 80 | | -0.208226 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.029990 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.029990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.025058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1033 %
Double Excitation Contribution (+/-): 0.3400 % / 1.5567 %
||T1||/||T2|| : 7.1918
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 | | 0.675340 |
| 3 2 | 1 2 | 79 | | -0.675340 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.030026 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030137 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.030026 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.198094
Printed all double excitations greater than 0.027544
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5371 %
Double Excitation Contribution (+/-): 0.2530 % / 1.2099 %
||T1||/||T2|| : 8.2072
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 | | 0.210623 |
| 2 3 | 2 2 | 126 | | 0.650908 |
| 3 2 | 1 2 | 79 | | 0.210623 |
| 3 2 | 2 2 | 80 | | 0.650908 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005394 |
| 3 2 1 1 | 3 2 5 4 | 95 71 | (-) 15705 | 0.005104 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005112 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005394 |
| 3 2 1 1 | 2 3 4 5 | 71 95 | (-) 21033 | -0.005104 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005112 |
| 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | 0.005004 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | 0.005603 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.010178 |
| 1 2 3 1 | 32 2 1 4 | 169 71 | (-) 15779 | -0.006638 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.006094 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.017721 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008097 |
| 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | -0.005069 |
| 1 2 3 1 | 22 1 1 5 | 159 93 | (-) 20675 | 0.005357 |
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.014982 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.005370 |
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.005372 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008178 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.011194 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.006094 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.017721 |
| 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | 0.005069 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008097 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008178 |
| 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | -0.005004 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | -0.005603 |
| 3 1 1 2 | 1 23 5 2 | 93 181 | (-) 40233 | -0.005357 |
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.014982 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.011194 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005370 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.010178 |
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.005373 |
| 3 1 1 2 | 2 33 4 2 | 71 191 | (-) 42441 | -0.006638 |
| 1 1 3 2 | 34 12 1 1 | 171 127 | (-) 28269 | -0.005365 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.021763 |
| 1 1 3 2 | 32 23 1 2 | 169 181 | (-) 40309 | -0.006204 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.005279 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.005878 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.007668 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005082 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.021763 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.005279 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.007421 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.005878 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.007668 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.004977 |
| 1 1 3 2 | 33 27 1 2 | 170 185 | (-) 41202 | 0.004858 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005043 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.004977 |
| 1 1 3 2 | 22 33 1 2 | 159 191 | (-) 42529 | -0.006204 |
| 1 1 3 2 | 26 34 1 2 | 163 192 | (-) 42756 | 0.004858 |
| 1 1 3 2 | 33 35 2 2 | 213 193 | (-) 43029 | -0.005365 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.005370 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.006581 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.018324 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.021624 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.007559 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.010093 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007577 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.010532 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.006048 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.005326 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.006642 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.013768 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.006361 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.004966 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.008901 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.019906 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.008354 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005811 |
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | 0.005377 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.007622 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006995 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.009108 |
| 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.006153 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006648 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.011828 |
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | 0.005590 |
| 2 1 3 1 | 14 37 2 4 | 138 166 | (-) 74122 | -0.005887 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.013154 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.007023 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008244 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.005370 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.006581 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.007622 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.008901 |
| 4 3 1 3 | 1 2 1 1 | 1 263 | (-) 88244 | 0.005887 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.018324 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.021624 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.007559 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.010093 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007577 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.010532 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.006048 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.005326 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.008354 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005811 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.006642 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.013768 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.006361 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.004966 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006994 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.013154 |
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | 0.005377 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.009108 |
| 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.006153 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006648 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.011828 |
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | 0.005590 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.007023 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008244 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.019907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198532
Printed all double excitations greater than 0.004838
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= 0.522907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.482686 13.134560
2 0.498807 13.573216
3 0.522906 14.228991
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.935787143198695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4302 %
Double Excitation Contribution (+/-): 0.3215 % / 1.2483 %
||T1||/||T2|| : 7.9185
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 | | 0.664632 |
| 2 3 | 2 2 | 126 | | -0.208230 |
| 3 2 | 1 2 | 79 | | 0.664632 |
| 3 2 | 2 2 | 80 | | -0.208230 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.029990 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.029990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.025058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1033 %
Double Excitation Contribution (+/-): 0.3400 % / 1.5567 %
||T1||/||T2|| : 7.1918
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 | | 0.675340 |
| 3 2 | 1 2 | 79 | | -0.675340 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.030026 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030137 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.030026 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.198094
Printed all double excitations greater than 0.027544
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5371 %
Double Excitation Contribution (+/-): 0.2530 % / 1.2099 %
||T1||/||T2|| : 8.2072
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 | | 0.210624 |
| 2 3 | 2 2 | 126 | | 0.650908 |
| 3 2 | 1 2 | 79 | | 0.210624 |
| 3 2 | 2 2 | 80 | | 0.650907 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005394 |
| 3 2 1 1 | 3 2 5 4 | 95 71 | (-) 15705 | 0.005104 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005112 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005394 |
| 3 2 1 1 | 2 3 4 5 | 71 95 | (-) 21033 | -0.005104 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005112 |
| 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | 0.005004 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | 0.005603 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.010178 |
| 1 2 3 1 | 32 2 1 4 | 169 71 | (-) 15779 | -0.006638 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.006094 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.017721 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008097 |
| 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | -0.005069 |
| 1 2 3 1 | 22 1 1 5 | 159 93 | (-) 20675 | 0.005357 |
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.014982 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.005370 |
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.005372 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008178 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.011194 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.006094 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.017721 |
| 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | 0.005068 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008097 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008178 |
| 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | -0.005004 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | -0.005603 |
| 3 1 1 2 | 1 23 5 2 | 93 181 | (-) 40233 | -0.005357 |
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.014982 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.011194 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005370 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.010178 |
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.005372 |
| 3 1 1 2 | 2 33 4 2 | 71 191 | (-) 42441 | -0.006638 |
| 1 1 3 2 | 34 12 1 1 | 171 127 | (-) 28269 | -0.005365 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.021763 |
| 1 1 3 2 | 32 23 1 2 | 169 181 | (-) 40309 | -0.006204 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.005279 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.005878 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.007668 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005082 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.021763 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.005279 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.007421 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.005878 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.007668 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.004977 |
| 1 1 3 2 | 33 27 1 2 | 170 185 | (-) 41202 | 0.004858 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005043 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.004977 |
| 1 1 3 2 | 22 33 1 2 | 159 191 | (-) 42529 | -0.006204 |
| 1 1 3 2 | 26 34 1 2 | 163 192 | (-) 42756 | 0.004858 |
| 1 1 3 2 | 33 35 2 2 | 213 193 | (-) 43029 | -0.005365 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.005370 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.006581 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.018324 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.021624 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.007559 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.010093 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007577 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.010532 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.006048 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.005326 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.006642 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.013768 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.006361 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.004966 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.008901 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.019906 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.008354 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005811 |
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | 0.005377 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.007622 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006995 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.009108 |
| 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.006153 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006648 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.011828 |
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | 0.005590 |
| 2 1 3 1 | 14 37 2 4 | 138 166 | (-) 74122 | -0.005887 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.013154 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.007023 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008244 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.005370 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.006581 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.007622 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.008901 |
| 4 3 1 3 | 1 2 1 1 | 1 263 | (-) 88244 | 0.005887 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.018324 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.021624 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.007559 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.010093 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007577 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.010532 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.006048 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.005326 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.008354 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005811 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.006642 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.013768 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.006361 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.004966 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006994 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.013154 |
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | 0.005377 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.009108 |
| 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.006153 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006648 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.011828 |
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | 0.005590 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.007023 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008244 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.019906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198532
Printed all double excitations greater than 0.004838
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= 0.498807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.482706 13.135088
2 0.498839 13.574088
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.959854368854451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4340 %
Double Excitation Contribution (+/-): 0.3205 % / 1.2454 %
||T1||/||T2|| : 7.9283
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 | | 0.664643 |
| 2 3 | 2 2 | 126 | | -0.208249 |
| 3 2 | 1 2 | 79 | | 0.664643 |
| 3 2 | 2 2 | 80 | | -0.208249 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.029937 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.029937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198428
Printed all double excitations greater than 0.025028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1168 %
Double Excitation Contribution (+/-): 0.3387 % / 1.5445 %
||T1||/||T2|| : 7.2181
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 | | 0.675393 |
| 3 2 | 1 2 | 79 | | -0.675393 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.029943 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030089 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.029943 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.198108
Printed all double excitations greater than 0.027446
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.482706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.482723 13.135572
Converged root to diff. -0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.975969553325115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4374 %
Double Excitation Contribution (+/-): 0.3197 % / 1.2429 %
||T1||/||T2|| : 7.9371
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 | | 0.664655 |
| 2 3 | 2 2 | 126 | | -0.208252 |
| 3 2 | 1 2 | 79 | | 0.664655 |
| 3 2 | 2 2 | 80 | | -0.208252 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.029876 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.029876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025001
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0712368986
Total MP2 energy: -460.4297324051
Total CC2 energy: -460.4313693902
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3734819 | 10.16296 | 81969.801 | 96.89 |
| ^1A1 | 2 | 0.5005296 | 13.62010 | 109853.547 | 96.95 |
| ^1A1 | 3 | 0.5327177 | 14.49599 | 116918.026 | 96.34 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2324861 | 6.32627 | 51024.803 | 99.46 |
| ^3A1 | 2 | 0.4672051 | 12.71330 | 102539.660 | 99.14 |
| ^3A1 | 3 | 0.4867299 | 13.24460 | 106824.870 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2060471 | 5.60683 | 45222.111 | 95.59 |
| ^1B1 | 2 | 0.4255227 | 11.57906 | 93391.439 | 95.75 |
| ^1B1 | 3 | 0.4666256 | 12.69753 | 102412.476 | 96.14 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1863006 | 5.06950 | 40888.251 | 98.88 |
| ^3B1 | 2 | 0.4090591 | 11.13106 | 89778.098 | 98.78 |
| ^3B1 | 3 | 0.4578079 | 12.45759 | 100477.220 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2060471 | 5.60683 | 45222.111 | 95.59 |
| ^1B2 | 2 | 0.4255227 | 11.57906 | 93391.439 | 95.75 |
| ^1B2 | 3 | 0.4666256 | 12.69753 | 102412.476 | 96.14 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1863006 | 5.06950 | 40888.251 | 98.88 |
| ^3B2 | 2 | 0.4090591 | 11.13106 | 89778.098 | 98.78 |
| ^3B2 | 3 | 0.4578079 | 12.45759 | 100477.220 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5005294 | 13.62010 | 109853.512 | 96.46 |
| ^1A2 | 2 | 0.5028534 | 13.68334 | 110363.572 | 96.60 |
| ^1A2 | 3 | 0.5489746 | 14.93836 | 120485.995 | 96.81 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4867290 | 13.24457 | 106824.666 | 98.99 |
| ^3A2 | 2 | 0.5042978 | 13.72264 | 110680.576 | 98.85 |
| ^3A2 | 3 | 0.5276013 | 14.35676 | 115795.096 | 99.11 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -460.0578874917
2 ^1A1 -459.9308397973
3 ^1A1 -459.8986516613
1 ^3A1 -460.1988832777
2 ^3A1 -459.9641643173
3 ^3A1 -459.9446394637
1 ^1B1 -460.2253222885
2 ^1B1 -460.0058466791
3 ^1B1 -459.9647438109
1 ^3B1 -460.2450688110
2 ^3B1 -460.0223102745
3 ^3B1 -459.9735614847
1 ^1B2 -460.2253222885
2 ^1B2 -460.0058466791
3 ^1B2 -459.9647438109
1 ^3B2 -460.2450688110
2 ^3B2 -460.0223102745
3 ^3B2 -459.9735614847
1 ^1A2 -459.9308399581
2 ^1A2 -459.9285159530
3 ^1A2 -459.8823947992
1 ^3A2 -459.9446403964
2 ^3A2 -459.9270715752
3 ^3A2 -459.9037681071
Total SCF energy: -460.0712368986
Total RSTAR energy: -460.4313693902
Total CCSD energy: -460.4461011753
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3713866 | 10.10594 | 81509.947 | 95.06 |
| ^1A1 | 2 | 0.4977111 | 13.54341 | 109234.967 | 95.94 |
| ^1A1 | 3 | 0.5308179 | 14.44429 | 116501.055 | 94.78 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2310589 | 6.28743 | 50711.573 | 99.29 |
| ^3A1 | 2 | 0.4652312 | 12.65959 | 102106.448 | 98.96 |
| ^3A1 | 3 | 0.4844532 | 13.18264 | 106325.187 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2001825 | 5.44724 | 43934.982 | 92.38 |
| ^1B1 | 2 | 0.4245619 | 11.55292 | 93180.576 | 94.68 |
| ^1B1 | 3 | 0.4666657 | 12.69862 | 102421.273 | 95.44 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1827182 | 4.97202 | 40102.014 | 98.26 |
| ^3B1 | 2 | 0.4078564 | 11.09834 | 89514.134 | 98.60 |
| ^3B1 | 3 | 0.4582917 | 12.47075 | 100583.405 | 98.61 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2001825 | 5.44724 | 43934.982 | 92.38 |
| ^1B2 | 2 | 0.4245619 | 11.55292 | 93180.576 | 94.68 |
| ^1B2 | 3 | 0.4666657 | 12.69862 | 102421.273 | 95.44 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1827182 | 4.97202 | 40102.014 | 98.26 |
| ^3B2 | 2 | 0.4078564 | 11.09834 | 89514.134 | 98.60 |
| ^3B2 | 3 | 0.4582917 | 12.47075 | 100583.405 | 98.61 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4977109 | 13.54340 | 109234.923 | 95.38 |
| ^1A2 | 2 | 0.4997953 | 13.60012 | 109692.380 | 95.54 |
| ^1A2 | 3 | 0.5443636 | 14.81289 | 119473.997 | 95.56 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4844541 | 13.18267 | 106325.378 | 98.79 |
| ^3A2 | 2 | 0.5009569 | 13.63173 | 109947.321 | 98.61 |
| ^3A2 | 3 | 0.5241642 | 14.26323 | 115040.744 | 98.86 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -460.0747145264
2 ^1A1 -459.9483900389
3 ^1A1 -459.9152833059
1 ^3A1 -460.2150422450
2 ^3A1 -459.9808699606
3 ^3A1 -459.9616479713
1 ^1B1 -460.2459186669
2 ^1B1 -460.0215392265
3 ^1B1 -459.9794355163
1 ^3B1 -460.2633829530
2 ^3B1 -460.0382447671
3 ^3B1 -459.9878094568
1 ^1B2 -460.2459186669
2 ^1B2 -460.0215392265
3 ^1B2 -459.9794355163
1 ^3B2 -460.2633829530
2 ^3B2 -460.0382447671
3 ^3B2 -459.9878094568
1 ^1A2 -459.9483902387
2 ^1A2 -459.9463059119
3 ^1A2 -459.9017375843
1 ^3A2 -459.9616471013
2 ^3A2 -459.9451443140
3 ^3A2 -459.9219369751
Total SCF energy: -460.0712368986
Total RSTAR energy: -460.4461011753
Total CC3 energy: -460.4586929491
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3676272 | 10.00365 | 80684.851 | 93.98 |
| ^1A1 | 2 | 0.4953356 | 13.47877 | 108713.602 | 94.82 |
| ^1A1 | 3 | 0.5276162 | 14.35717 | 115798.362 | 93.00 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2323111 | 6.32151 | 50986.403 | 99.17 |
| ^3A1 | 2 | 0.4641279 | 12.62956 | 101864.292 | 98.66 |
| ^3A1 | 3 | 0.4827165 | 13.13538 | 105944.018 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1945278 | 5.29337 | 42693.914 | 90.25 |
| ^1B1 | 2 | 0.4211066 | 11.45889 | 92422.212 | 93.03 |
| ^1B1 | 3 | 0.4635893 | 12.61491 | 101746.095 | 94.03 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1789721 | 4.87008 | 39279.826 | 97.78 |
| ^3B1 | 2 | 0.4054585 | 11.03309 | 88987.855 | 98.09 |
| ^3B1 | 3 | 0.4555372 | 12.39580 | 99978.859 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1945278 | 5.29337 | 42693.914 | 90.25 |
| ^1B2 | 2 | 0.4211066 | 11.45889 | 92422.212 | 93.03 |
| ^1B2 | 3 | 0.4635893 | 12.61491 | 101746.095 | 94.03 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1789721 | 4.87008 | 39279.826 | 97.78 |
| ^3B2 | 2 | 0.4054585 | 11.03309 | 88987.855 | 98.09 |
| ^3B2 | 3 | 0.4555372 | 12.39580 | 99978.859 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4953346 | 13.47874 | 108713.367 | 94.10 |
| ^1A2 | 2 | 0.4974368 | 13.53594 | 109174.765 | 94.30 |
| ^1A2 | 3 | 0.5424689 | 14.76133 | 119058.160 | 94.42 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4827234 | 13.13557 | 105945.538 | 98.44 |
| ^3A2 | 2 | 0.4988386 | 13.57409 | 109482.413 | 98.12 |
| ^3A2 | 3 | 0.5229058 | 14.22899 | 114764.558 | 98.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -460.0910657159
2 ^1A1 -459.9633573254
3 ^1A1 -459.9310767871
1 ^3A1 -460.2263818000
2 ^3A1 -459.9945650801
3 ^3A1 -459.9759764804
1 ^1B1 -460.2641651609
2 ^1B1 -460.0375863625
3 ^1B1 -459.9951036237
1 ^3B1 -460.2797208893
2 ^3B1 -460.0532344436
3 ^3B1 -460.0031557458
1 ^1B2 -460.2641651609
2 ^1B2 -460.0375863625
3 ^1B2 -459.9951036237
1 ^3B2 -460.2797208893
2 ^3B2 -460.0532344436
3 ^3B2 -460.0031557458
1 ^1A2 -459.9633583988
2 ^1A2 -459.9612561163
3 ^1A2 -459.9162240510
1 ^3A2 -459.9759695533
2 ^3A2 -459.9598543689
3 ^3A2 -459.9357871432
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 63648.350 27625.209
Date and time (Linux) : Thu Jan 23 03:04:47 2020
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 17 hours 40 minutes 52 seconds
Total wall time used in DALTON: 7 hours 40 minutes 26 seconds
Date and time (Linux) : Thu Jan 23 03:04:47 2020
Host name : nazare086.cluster
Reference in New Issue Copy Permalink