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BSE-PES/Data/diatomics/LIF/QZ/lif_lif-16.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 22:16:34 2020
Host name : cribbar001
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.600
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/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
----------------------------
9 : 0.00000000 0.00000000 0.43151503 Isotope 1
3 : 0.00000000 0.00000000 -1.16848497 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 12.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.1684849719
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4315150281
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.673121 0.000000 1.000000 0.000000
IC 3.673121 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 137588.43 MHz ( 4.589456 cm-1)
@ Nuclear repulsion energy : 16.875000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li s 5
6 Li pz 8
7 Li pz 11
8 Li pz 14
9 Li pz 17
10 Li dxx 18
11 Li dyy 21
12 Li dzz 23
13 Li dxx 24
14 Li dyy 27
15 Li dzz 29
16 Li dxx 30
17 Li dyy 33
18 Li dzz 35
19 Li fxxz 38
20 Li fyyz 43
21 Li fzzz 45
22 Li fxxz 48
23 Li fyyz 53
24 Li fzzz 55
25 Li g500 56
26 Li g500 59
27 Li g500 61
28 Li g500 66
29 Li g500 68
30 Li g500 70
31 F s 71
32 F s 72
33 F s 73
34 F s 74
35 F s 75
36 F pz 78
37 F pz 81
38 F pz 84
39 F pz 87
40 F dxx 88
41 F dyy 91
42 F dzz 93
43 F dxx 94
44 F dyy 97
45 F dzz 99
46 F dxx 100
47 F dyy 103
48 F dzz 105
49 F fxxz 108
50 F fyyz 113
51 F fzzz 115
52 F fxxz 118
53 F fyyz 123
54 F fzzz 125
55 F g500 126
56 F g500 129
57 F g500 131
58 F g500 136
59 F g500 138
60 F g500 140
Symmetry B1 ( 2)
61 Li px 6
62 Li px 9
63 Li px 12
64 Li px 15
65 Li dxz 20
66 Li dxz 26
67 Li dxz 32
68 Li fxxx 36
69 Li fxyy 39
70 Li fxzz 41
71 Li fxxx 46
72 Li fxyy 49
73 Li fxzz 51
74 Li g500 58
75 Li g500 63
76 Li g500 65
77 F px 76
78 F px 79
79 F px 82
80 F px 85
81 F dxz 90
82 F dxz 96
83 F dxz 102
84 F fxxx 106
85 F fxyy 109
86 F fxzz 111
87 F fxxx 116
88 F fxyy 119
89 F fxzz 121
90 F g500 128
91 F g500 133
92 F g500 135
Symmetry B2 ( 3)
93 Li py 7
94 Li py 10
95 Li py 13
96 Li py 16
97 Li dyz 22
98 Li dyz 28
99 Li dyz 34
100 Li fxxy 37
101 Li fyyy 42
102 Li fyzz 44
103 Li fxxy 47
104 Li fyyy 52
105 Li fyzz 54
106 Li g500 60
107 Li g500 67
108 Li g500 69
109 F py 77
110 F py 80
111 F py 83
112 F py 86
113 F dyz 92
114 F dyz 98
115 F dyz 104
116 F fxxy 107
117 F fyyy 112
118 F fyzz 114
119 F fxxy 117
120 F fyyy 122
121 F fyzz 124
122 F g500 130
123 F g500 137
124 F g500 139
Symmetry A2 ( 4)
125 Li dxy 19
126 Li dxy 25
127 Li dxy 31
128 Li fxyz 40
129 Li fxyz 50
130 Li g500 57
131 Li g500 62
132 Li g500 64
133 F dxy 89
134 F dxy 95
135 F dxy 101
136 F fxyz 110
137 F fxyz 120
138 F g500 127
139 F g500 132
140 F g500 134
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.37818034 0.96123848 3.20634643
Time used in DERHAM is 0.17 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 5.19 seconds
Total CPU time used in HERMIT: 5.57 seconds
Total wall time used in HERMIT: 1.76 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: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.384945 -2.863850 -1.394912 -0.560677 -0.179567
-0.105248
Huckel EWMO eigenvalues for symmetry : 2
-0.744626 -0.115374
Huckel EWMO eigenvalues for symmetry : 3
-0.744626 -0.115374
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 22:16:36 2020
Host name : cribbar001
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 12
@ 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 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 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 12 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 1.26 seconds
WALL time used in FORMSUP is 0.71 seconds
@ 1 -105.898922426 3.18D+00 -1.06D+02 4 1 1 0
Virial theorem: -V/T = 1.941562
@ MULPOP Li 0.83; F -0.83;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.219687645 7.39D-01 -3.21D-01 4 1 1 0
Virial theorem: -V/T = 1.973104
@ MULPOP Li 0.45; F -0.45;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -106.260752984 3.26D-01 -4.11D-02 4 1 1 0
Virial theorem: -V/T = 1.965002
@ MULPOP Li 0.41; F -0.41;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.270622327 1.26D-01 -9.87D-03 4 1 1 0
Virial theorem: -V/T = 1.970836
@ MULPOP Li 0.34; F -0.34;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.273428398 4.18D-02 -2.81D-03 4 1 1 0
Virial theorem: -V/T = 1.970190
@ MULPOP Li 0.33; F -0.33;
-----------------------------------------------------------------------------
@ 6 -106.273994637 9.57D-03 -5.66D-04 4 1 1 0
Virial theorem: -V/T = 1.970370
@ MULPOP Li 0.32; F -0.32;
-----------------------------------------------------------------------------
@ 7 -106.274018167 2.11D-03 -2.35D-05 4 1 1 0
Virial theorem: -V/T = 1.970362
@ MULPOP Li 0.32; F -0.32;
-----------------------------------------------------------------------------
@ 8 -106.274018988 5.63D-04 -8.21D-07 4 1 1 0
Virial theorem: -V/T = 1.970373
@ MULPOP Li 0.32; F -0.32;
-----------------------------------------------------------------------------
@ 9 -106.274019038 8.18D-05 -4.94D-08 4 1 1 0
Virial theorem: -V/T = 1.970369
@ MULPOP Li 0.32; F -0.32;
-----------------------------------------------------------------------------
@ 10 -106.274019039 1.28D-05 -1.24D-09 4 1 1 0
Virial theorem: -V/T = 1.970370
@ MULPOP Li 0.32; F -0.32;
-----------------------------------------------------------------------------
@ 11 -106.274019039 2.03D-06 -2.10D-11 4 1 1 0
Virial theorem: -V/T = 1.970370
@ MULPOP Li 0.32; F -0.32;
-----------------------------------------------------------------------------
@ 12 -106.274019039 4.13D-07 -7.53D-13 4 1 1 0
@ *** DIIS converged in 12 iterations !
@ Converged SCF energy, gradient: -106.274019038882 4.13D-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 : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.15597178 -2.60681236 -1.34923088 -0.43600367 0.01282279
0.04271290 0.07511377 0.13830760 0.17590793 0.18841293
0.21385868 0.34940577 0.43925675 0.45287141 0.47950635
0.50390173 0.56641705 0.74209754 0.89364199 0.99339864
1.01149480 1.08801565 1.20674004 1.27350674
2 B1 -0.63759528 0.03634081 0.13095097 0.18982175 0.35001860
0.46270130 0.50380578 0.54838662 0.73606922 0.99006831
1.18403678 1.26980942 1.35537664 1.37854902 1.39777243
1.70970539 2.09897777 2.68930172 3.52312882 4.10161077
4.81916564
3 B2 -0.63759528 0.03634081 0.13095097 0.18982175 0.35001860
0.46270130 0.50380578 0.54838662 0.73606922 0.99006831
1.18403678 1.26980942 1.35537664 1.37854902 1.39777243
1.70970539 2.09897777 2.68930172 3.52312882 4.10161077
4.81916564
4 A2 0.17590793 0.47950635 0.50390173 1.01149480 1.20674004
1.27350674 1.33352264 1.98933190 2.57494278 4.89477830
6.08831583 11.92139379 12.00767943 15.23261536 15.55217318
31.95536211
E(LUMO) : 0.01282279 au (symmetry 1)
- E(HOMO) : -0.43600367 au (symmetry 1)
------------------------------------------
gap : 0.44882646 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 3.194 1.193
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.274019038882
@ Nuclear repulsion: 16.875000000000
@ Electronic energy: -123.149019038882
@ Final gradient norm: 0.000000412923
Date and time (Linux) : Wed Jan 22 22:16:37 2020
Host name : cribbar001
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 Li :s -0.0006 -0.9826 0.1918 0.0183 -0.0137 0.0169 -0.0364
2 Li :s -0.0010 -0.1496 -0.3158 0.5526 -0.1210 0.0363 0.1055
3 Li :s -0.0027 -0.0946 -0.0863 -0.2092 -15.3932 11.6318 -39.3923
4 Li :s -0.0041 -0.0915 -0.0998 0.3819 26.5388 -27.8771 66.1074
5 Li :s 0.0001 0.0030 0.0034 -0.0181 -3.5851 2.9748 -6.1397
6 Li :pz -0.0003 -0.0759 -0.1096 0.3021 -0.0012 0.0027 -0.0121
7 Li :pz -0.0028 0.2364 0.1498 -0.1281 -0.3494 -3.1997 -1.3896
8 Li :pz -0.0001 0.0073 0.0039 -0.0365 -0.1692 -1.1843 -1.1539
9 Li :pz 0.0000 -0.0014 -0.0008 0.0050 0.5224 1.4144 0.6983
10 Li :dxx 0.0003 0.0081 0.0111 -0.0292 0.0341 0.0473 0.0717
11 Li :dyy 0.0003 0.0081 0.0111 -0.0292 0.0341 0.0473 0.0717
12 Li :dzz 0.0000 0.0045 -0.0007 0.0056 -0.0313 -0.3597 -0.1340
13 Li :dxx 0.0008 0.0251 0.0176 0.0085 -0.0932 0.6852 -0.0640
14 Li :dyy 0.0008 0.0251 0.0176 0.0085 -0.0932 0.6852 -0.0640
15 Li :dzz 0.0007 0.0246 0.0208 0.0202 0.0421 1.2793 0.3170
16 Li :dxx 0.0006 0.0141 0.0155 -0.0516 -2.8748 3.2161 -7.2118
17 Li :dyy 0.0006 0.0141 0.0155 -0.0516 -2.8748 3.2161 -7.2118
18 Li :dzz 0.0006 0.0143 0.0137 -0.0766 -2.8914 3.0813 -7.2667
19 Li :fxxz 0.0002 -0.0196 -0.0125 0.0155 0.0126 0.1612 0.0444
20 Li :fyyz 0.0002 -0.0196 -0.0125 0.0155 0.0126 0.1612 0.0444
21 Li :fzzz 0.0002 -0.0183 -0.0142 0.0206 -0.0008 0.0831 0.0032
22 Li :fxxz 0.0002 -0.0177 -0.0125 0.0139 0.0499 0.3469 0.1810
23 Li :fyyz 0.0002 -0.0177 -0.0125 0.0139 0.0499 0.3469 0.1810
24 Li :fzzz 0.0002 -0.0171 -0.0119 0.0089 0.0535 0.3558 0.1879
25 Li :g500 -0.0000 -0.0004 0.0002 -0.0026 0.0063 -0.0021 0.0113
26 Li :g500 -0.0000 -0.0008 0.0004 -0.0051 0.0125 -0.0042 0.0227
27 Li :g500 -0.0000 -0.0005 0.0004 -0.0058 -0.0024 -0.0735 -0.0222
28 Li :g500 -0.0000 -0.0004 0.0002 -0.0026 0.0063 -0.0021 0.0113
29 Li :g500 -0.0000 -0.0005 0.0004 -0.0058 -0.0024 -0.0735 -0.0222
30 Li :g500 0.0000 0.0002 -0.0000 -0.0034 -0.0100 -0.0784 -0.0382
31 F :s -1.0018 0.0082 0.0080 0.0003 0.0000 0.0027 0.0012
32 F :s -0.0091 -0.2954 -0.9127 0.1358 0.0141 -0.0143 -0.0201
33 F :s -0.0005 -0.0050 0.0016 -0.0109 -0.0030 -0.0409 -0.0289
34 F :s 0.0032 0.0439 -0.0102 -0.0178 -0.0330 -0.0026 -0.1193
35 F :s 0.0046 0.0536 -0.0190 -0.0450 0.4600 2.8256 1.7319
36 F :pz -0.0002 0.1876 -0.1046 -0.9743 0.0697 -0.0524 -0.0912
37 F :pz 0.0010 0.0262 0.0102 -0.0498 -0.0103 0.0681 -0.0266
38 F :pz -0.0008 -0.0895 0.0241 0.1305 0.0434 -0.3012 0.0982
39 F :pz -0.0002 -0.0499 0.0108 -0.0580 -0.0718 -0.4841 -0.3698
46 F :dxx -0.0000 0.0020 -0.0029 -0.0155 -0.0093 -0.0394 -0.0407
47 F :dyy -0.0000 0.0020 -0.0029 -0.0155 -0.0093 -0.0394 -0.0407
48 F :dzz 0.0001 0.0031 -0.0037 -0.0197 -0.0077 -0.0172 -0.0437
52 F :fxxz 0.0000 0.0055 0.0008 -0.0148 -0.0041 0.0212 -0.0125
53 F :fyyz 0.0000 0.0055 0.0008 -0.0148 -0.0041 0.0212 -0.0125
54 F :fzzz 0.0000 0.0078 0.0005 -0.0166 -0.0045 0.0217 -0.0123
Orbital 8 9 10 11 12 13 14
1 Li :s -0.0050 -0.0000 0.0375 0.0382 -0.0113 0.1257 -0.2403
2 Li :s -0.0286 -0.0000 0.1498 0.2721 -0.1445 0.4118 -0.3324
3 Li :s -21.4589 -0.0000 41.6044 48.8913 30.1027 -64.5787 -6.7195
4 Li :s 53.7982 0.0000 -75.1576 -68.9098 -89.2913 89.2956 25.3353
5 Li :s -3.6732 -0.0000 4.7821 4.3312 4.2109 -4.3375 -1.1375
6 Li :pz 0.0286 0.0000 -0.0498 0.0050 -0.0058 -0.0792 -0.0068
7 Li :pz 7.4134 0.0000 -1.9716 6.3708 -16.8739 -9.6897 5.5465
8 Li :pz 2.8803 0.0000 -0.5073 2.5023 -3.1989 -1.7259 0.0742
9 Li :pz -1.1805 0.0000 0.1448 -0.7863 0.7922 0.4180 0.0091
10 Li :dxx -0.0174 0.4244 0.2399 -0.2890 0.2252 -0.4741 0.0701
11 Li :dyy -0.0174 -0.4244 0.2399 -0.2890 0.2252 -0.4741 0.0701
12 Li :dzz 0.5257 0.0000 -0.6270 1.0287 -1.1296 -1.0744 1.1881
13 Li :dxx -2.0377 -1.9068 -0.3775 -0.3568 3.6688 3.7779 -0.1408
14 Li :dyy -2.0377 1.9068 -0.3775 -0.3568 3.6688 3.7779 -0.1408
15 Li :dzz -1.6280 -0.0000 2.6646 -3.5883 3.2720 3.1862 -4.1743
16 Li :dxx -6.1781 0.9256 9.2263 7.6230 11.3181 -11.1591 -3.5770
17 Li :dyy -6.1781 -0.9256 9.2263 7.6230 11.3181 -11.1591 -3.5770
18 Li :dzz -6.7563 -0.0000 7.9408 8.5507 11.7793 -10.7942 -2.7740
19 Li :fxxz -0.3716 0.0093 0.1511 -0.3320 0.7936 0.1448 0.3297
20 Li :fyyz -0.3716 -0.0093 0.1511 -0.3320 0.7936 0.1448 0.3297
21 Li :fzzz -0.1993 -0.0000 0.0736 -0.1184 0.4241 0.0183 0.1796
22 Li :fxxz -0.8168 -0.0237 0.1560 -0.7524 1.8823 1.2977 -1.0369
23 Li :fyyz -0.8168 0.0237 0.1560 -0.7524 1.8823 1.2977 -1.0369
24 Li :fzzz -0.8256 -0.0000 0.2409 -0.8658 1.8382 0.9327 0.0213
25 Li :g500 0.0421 0.1448 0.0704 -0.0488 -0.0323 -0.1575 -0.0718
26 Li :g500 0.0842 -0.0000 0.1408 -0.0975 -0.0645 -0.3150 -0.1436
27 Li :g500 0.1073 0.1452 -0.0925 0.1977 -0.1745 -0.4171 0.3489
28 Li :g500 0.0421 -0.1448 0.0704 -0.0488 -0.0323 -0.1575 -0.0718
29 Li :g500 0.1073 -0.1452 -0.0925 0.1977 -0.1745 -0.4171 0.3489
30 Li :g500 0.0802 0.0000 -0.1673 0.2643 -0.1757 -0.2907 0.4613
31 F :s -0.0110 0.0000 -0.0068 0.0018 0.0238 0.0244 -0.0311
32 F :s -0.1170 0.0000 -0.0286 -0.0545 -0.0560 -0.0068 -0.1431
33 F :s 0.1414 0.0000 0.0846 0.0022 -0.3345 -0.3873 0.4948
34 F :s -0.0375 0.0000 0.2366 0.0174 -0.1873 -1.4438 2.7374
35 F :s -6.7767 -0.0000 0.5741 -5.8471 15.8109 13.7685 -14.2659
36 F :pz -0.0089 -0.0000 0.0542 -0.1418 -0.1031 0.0180 -0.0572
37 F :pz -0.1939 0.0000 0.0530 -0.0174 0.4125 -0.0272 0.1399
38 F :pz 0.8472 -0.0000 -0.2389 0.1186 -1.7784 0.1087 -0.5389
39 F :pz 1.0419 0.0000 -0.3144 1.2292 -2.4178 -1.5833 0.0365
40 F :dxx 0.0037 0.0002 0.0029 -0.0004 -0.0092 -0.0088 0.0117
41 F :dyy 0.0037 -0.0002 0.0029 -0.0004 -0.0092 -0.0088 0.0117
42 F :dzz 0.0039 0.0000 0.0016 -0.0014 -0.0101 -0.0119 0.0117
43 F :dxx 0.0108 0.0005 0.0066 0.0015 -0.0264 -0.0285 0.0381
44 F :dyy 0.0108 -0.0005 0.0066 0.0015 -0.0264 -0.0285 0.0381
45 F :dzz 0.0104 0.0000 0.0055 -0.0011 -0.0224 -0.0310 0.0383
46 F :dxx 0.1206 0.0005 0.0935 0.0263 -0.3161 -0.5230 0.8068
47 F :dyy 0.1206 -0.0005 0.0935 0.0263 -0.3161 -0.5230 0.8068
48 F :dzz 0.0692 -0.0000 0.1097 -0.0062 -0.2061 -0.5245 0.8235
52 F :fxxz -0.0631 -0.0006 0.0151 0.0032 0.1345 -0.0183 0.0328
53 F :fyyz -0.0631 0.0006 0.0151 0.0032 0.1345 -0.0183 0.0328
54 F :fzzz -0.0644 0.0000 0.0164 0.0032 0.1368 -0.0154 0.0345
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.1329 0.0020 -0.0220 -0.0196 -0.0471 0.0038 -0.0000
2 Li :px 0.1787 0.1158 -0.3186 -0.1074 0.5042 -3.2222 0.0000
3 Li :px -0.0070 0.7460 -2.4407 1.0713 2.6048 -0.1609 0.0000
4 Li :px 0.0013 -1.4011 1.2491 -0.4326 -0.8160 0.0344 0.0000
5 Li :dxz -0.0349 0.1096 0.0703 0.9241 -0.1613 -1.1111 0.0000
6 Li :dxz 0.0407 -0.2174 -1.0161 -3.9500 2.6671 3.2252 0.0000
7 Li :dxz -0.0136 0.1144 0.5575 1.8031 -0.6484 -0.7486 0.0000
8 Li :fxxx -0.0158 -0.0027 0.0087 -0.0051 -0.0043 -0.0579 -0.0857
9 Li :fxyy -0.0158 -0.0027 0.0087 -0.0051 -0.0043 -0.0579 0.2571
10 Li :fxzz -0.0246 0.0330 -0.0824 0.0602 0.2044 0.0449 -0.0000
11 Li :fxxx -0.0163 -0.0542 0.1557 -0.0519 -0.4286 0.5004 0.2654
12 Li :fxyy -0.0163 -0.0542 0.1557 -0.0519 -0.4286 0.5004 -0.7962
13 Li :fxzz -0.0116 -0.0430 0.1278 -0.1273 -0.2598 -0.8587 -0.0000
14 Li :g500 -0.0029 0.0205 0.0687 0.2980 -0.1650 -0.3851 -0.0046
15 Li :g500 -0.0029 0.0205 0.0687 0.2980 -0.1650 -0.3851 0.0139
16 Li :g500 -0.0044 0.0310 0.0425 0.3100 -0.0975 -0.4725 0.0000
17 F :px -0.9102 0.0439 0.1217 -0.0964 0.2060 -0.0336 0.0000
18 F :px -0.0087 0.0287 -0.0656 0.0795 0.1222 0.3917 0.0000
19 F :px 0.0439 -0.1254 0.2825 -0.3692 -0.5076 -1.6486 -0.0000
20 F :px -0.0143 -0.1568 0.4724 -0.0255 -1.2194 3.5441 -0.0000
23 F :dxz 0.0281 0.0067 -0.0324 0.0030 0.0643 0.0340 -0.0000
27 F :fxxx -0.0055 0.0120 -0.0252 0.0371 0.0460 0.1569 0.0025
28 F :fxyy -0.0055 0.0120 -0.0252 0.0371 0.0460 0.1569 -0.0075
29 F :fxzz -0.0135 0.0129 -0.0251 0.0367 0.0509 0.1559 -0.0000
Orbital 8 9 10 11
1 Li :px 0.1033 -0.2777 0.0389 0.0376
2 Li :px -1.1678 -7.6320 -15.0547 8.2584
3 Li :px 1.2626 -1.9896 -0.2225 -0.2790
4 Li :px -0.3511 0.5061 0.0225 0.0854
5 Li :dxz 1.8833 -0.0198 -3.6827 -0.9354
6 Li :dxz -8.3286 -5.2439 4.3825 9.5207
7 Li :dxz 1.5119 0.6855 -0.7183 -0.9881
8 Li :fxxx -0.0028 0.0996 0.4310 -0.5406
9 Li :fxyy -0.0028 0.0996 0.4310 -0.5406
10 Li :fxzz 0.2157 -0.4998 -0.6247 0.5326
11 Li :fxxx -0.0606 1.0539 1.2348 -0.4620
12 Li :fxyy -0.0606 1.0539 1.2348 -0.4620
13 Li :fxzz -0.6009 0.4924 0.0764 -0.3604
14 Li :g500 0.5832 0.2754 -0.8866 -0.6579
15 Li :g500 0.5832 0.2754 -0.8866 -0.6579
16 Li :g500 0.6034 0.0931 -1.1332 -0.7341
17 F :px 0.2195 0.3103 -0.0480 0.3208
18 F :px 0.3635 -0.1355 0.3142 -0.0721
19 F :px -1.5804 0.5761 -1.3754 0.5142
20 F :px 1.2009 5.2894 12.0530 -5.5827
21 F :dxz -0.0016 0.0074 0.0088 -0.0135
22 F :dxz -0.0095 -0.0036 -0.0098 0.0377
23 F :dxz -0.0219 -0.1699 -0.2652 0.4628
27 F :fxxx 0.1560 -0.0394 0.1486 -0.0719
28 F :fxyy 0.1560 -0.0394 0.1486 -0.0719
29 F :fxzz 0.1601 -0.0421 0.1557 -0.0862
30 F :g500 0.0004 0.0053 0.0071 -0.0125
31 F :g500 0.0004 0.0053 0.0071 -0.0125
32 F :g500 0.0002 0.0048 0.0070 -0.0129
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.1329 0.0020 -0.0220 -0.0196 -0.0471 0.0038 -0.0000
2 Li :py 0.1787 0.1158 -0.3186 -0.1074 0.5042 -3.2222 -0.0000
3 Li :py -0.0070 0.7460 -2.4407 1.0713 2.6048 -0.1609 0.0000
4 Li :py 0.0013 -1.4011 1.2491 -0.4326 -0.8160 0.0344 0.0000
5 Li :dyz -0.0349 0.1096 0.0703 0.9241 -0.1613 -1.1111 -0.0000
6 Li :dyz 0.0407 -0.2174 -1.0161 -3.9500 2.6671 3.2252 -0.0000
7 Li :dyz -0.0136 0.1144 0.5575 1.8031 -0.6484 -0.7486 0.0000
8 Li :fxxy -0.0158 -0.0027 0.0087 -0.0051 -0.0043 -0.0579 0.2571
9 Li :fyyy -0.0158 -0.0027 0.0087 -0.0051 -0.0043 -0.0579 -0.0857
10 Li :fyzz -0.0246 0.0330 -0.0824 0.0602 0.2044 0.0449 -0.0000
11 Li :fxxy -0.0163 -0.0542 0.1557 -0.0519 -0.4286 0.5004 -0.7962
12 Li :fyyy -0.0163 -0.0542 0.1557 -0.0519 -0.4286 0.5004 0.2654
13 Li :fyzz -0.0116 -0.0430 0.1278 -0.1273 -0.2598 -0.8587 0.0000
14 Li :g500 -0.0029 0.0205 0.0687 0.2980 -0.1650 -0.3851 0.0139
15 Li :g500 -0.0029 0.0205 0.0687 0.2980 -0.1650 -0.3851 -0.0046
16 Li :g500 -0.0044 0.0310 0.0425 0.3100 -0.0975 -0.4725 -0.0000
17 F :py -0.9102 0.0439 0.1217 -0.0964 0.2060 -0.0336 0.0000
18 F :py -0.0087 0.0287 -0.0656 0.0795 0.1222 0.3917 -0.0000
19 F :py 0.0439 -0.1254 0.2825 -0.3692 -0.5076 -1.6486 0.0000
20 F :py -0.0143 -0.1568 0.4724 -0.0255 -1.2194 3.5441 0.0000
23 F :dyz 0.0281 0.0067 -0.0324 0.0030 0.0643 0.0340 -0.0000
27 F :fxxy -0.0055 0.0120 -0.0252 0.0371 0.0460 0.1569 -0.0075
28 F :fyyy -0.0055 0.0120 -0.0252 0.0371 0.0460 0.1569 0.0025
29 F :fyzz -0.0135 0.0129 -0.0251 0.0367 0.0509 0.1559 -0.0000
Orbital 8 9 10 11
1 Li :py 0.1033 -0.2777 0.0389 0.0376
2 Li :py -1.1678 -7.6320 -15.0547 8.2584
3 Li :py 1.2626 -1.9896 -0.2225 -0.2790
4 Li :py -0.3511 0.5061 0.0225 0.0854
5 Li :dyz 1.8833 -0.0198 -3.6827 -0.9354
6 Li :dyz -8.3286 -5.2439 4.3825 9.5207
7 Li :dyz 1.5119 0.6855 -0.7183 -0.9881
8 Li :fxxy -0.0028 0.0996 0.4310 -0.5406
9 Li :fyyy -0.0028 0.0996 0.4310 -0.5406
10 Li :fyzz 0.2157 -0.4998 -0.6247 0.5326
11 Li :fxxy -0.0606 1.0539 1.2348 -0.4620
12 Li :fyyy -0.0606 1.0539 1.2348 -0.4620
13 Li :fyzz -0.6009 0.4924 0.0764 -0.3604
14 Li :g500 0.5832 0.2754 -0.8866 -0.6579
15 Li :g500 0.5832 0.2754 -0.8866 -0.6579
16 Li :g500 0.6034 0.0931 -1.1332 -0.7341
17 F :py 0.2195 0.3103 -0.0480 0.3208
18 F :py 0.3635 -0.1355 0.3142 -0.0721
19 F :py -1.5804 0.5761 -1.3754 0.5142
20 F :py 1.2009 5.2894 12.0530 -5.5827
21 F :dyz -0.0016 0.0074 0.0088 -0.0135
22 F :dyz -0.0095 -0.0036 -0.0098 0.0377
23 F :dyz -0.0219 -0.1699 -0.2652 0.4628
27 F :fxxy 0.1560 -0.0394 0.1486 -0.0719
28 F :fyyy 0.1560 -0.0394 0.1486 -0.0719
29 F :fyzz 0.1601 -0.0421 0.1557 -0.0862
30 F :g500 0.0004 0.0053 0.0071 -0.0125
31 F :g500 0.0004 0.0053 0.0071 -0.0125
32 F :g500 0.0002 0.0048 0.0070 -0.0129
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8489 1.7183 -0.8141 3.0499 0.0034 0.0000 -0.0053
2 Li :dxy 3.8137 -8.0572 3.4756 -11.4143 -1.0274 -0.0000 0.5428
3 Li :dxy -1.8513 1.6547 -0.6947 1.4218 0.1136 0.0000 -0.0566
4 Li :fxyz -0.0186 -0.2210 -0.4851 0.0194 -0.8001 0.0000 1.5648
5 Li :fxyz 0.0473 0.5806 1.2148 -0.0363 0.3987 -0.0000 -0.9897
6 Li :g500 -0.2896 0.6150 -0.2493 1.0637 0.2213 -0.2887 -0.0252
7 Li :g500 -0.2896 0.6150 -0.2493 1.0637 0.2213 0.2887 -0.0252
8 Li :g500 -0.2903 0.5889 -0.3094 1.0985 -0.5863 0.0000 -0.2676
9 F :dxy -0.0004 -0.0028 -0.0011 0.0050 -0.0171 0.0000 0.0102
10 F :dxy -0.0011 0.0036 0.0164 0.0105 0.0278 0.0000 -0.0023
11 F :dxy -0.0011 0.0445 0.1408 0.0293 0.4015 -0.0000 -0.0997
13 F :fxyz 0.0012 -0.0073 -0.0147 -0.0144 -0.0168 -0.0000 0.0289
14 F :g500 -0.0002 -0.0017 -0.0033 0.0012 -0.0135 0.0003 0.0051
15 F :g500 -0.0002 -0.0017 -0.0033 0.0012 -0.0135 -0.0003 0.0051
16 F :g500 -0.0001 -0.0022 -0.0030 0.0020 -0.0141 -0.0000 0.0052
Orbital 8 9 10
1 Li :dxy -0.9216 -0.9980 0.1067
2 Li :dxy 9.8495 -1.1384 2.3183
3 Li :dxy -0.9515 0.0971 -0.2111
4 Li :fxyz -0.2140 -1.3675 0.1918
5 Li :fxyz 0.0937 0.4973 -0.1464
6 Li :g500 -1.0794 0.2039 -0.2617
7 Li :g500 -1.0794 0.2039 -0.2617
8 Li :g500 -1.1342 -0.2271 -0.3306
9 F :dxy 0.0068 -0.0074 -0.0435
10 F :dxy 0.0295 0.1945 0.0033
11 F :dxy 0.1809 1.9543 -0.0514
12 F :fxyz -0.0063 0.0029 -0.0896
13 F :fxyz 0.0108 -0.0096 1.1012
14 F :g500 -0.0024 -0.0364 -0.0277
15 F :g500 -0.0024 -0.0364 -0.0277
16 F :g500 -0.0013 -0.0338 -0.0355
Total CPU time used in SIRIUS : 3.24 seconds
Total wall time used in SIRIUS : 1.22 seconds
Date and time (Linux) : Wed Jan 22 22:16:37 2020
Host name : cribbar001
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster MP2 energy : -106.6545818246332544
Iter. 1: Coupled cluster CC2 energy : -106.6544246381775594
Iter. 2: Coupled cluster CC2 energy : -106.6578235356917901
Iter. 3: Coupled cluster CC2 energy : -106.6590836257219053
Iter. 4: Coupled cluster CC2 energy : -106.6592171082601226
Iter. 5: Coupled cluster CC2 energy : -106.6592284579035947
Iter. 6: Coupled cluster CC2 energy : -106.6593507597118844
Iter. 7: Coupled cluster CC2 energy : -106.6593678508224485
Iter. 8: Coupled cluster CC2 energy : -106.6593619771514483
Iter. 9: Coupled cluster CC2 energy : -106.6593615148494791
Iter. 10: Coupled cluster CC2 energy : -106.6593610318171130
Iter. 11: Coupled cluster CC2 energy : -106.6593606556230185
Iter. 12: Coupled cluster CC2 energy : -106.6593607945536348
Iter. 13: Coupled cluster CC2 energy : -106.6593607920180204
CC2 energy converged to within 0.10D-07 is -106.659360792018
Final 2-norm of the CC vector function: 2.27765946D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.2740190389
Total MP2 energy: -106.6545818246
Total CC2 energy: -106.6593607920
+--------------------------------------------+
! 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: 87940
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.170
Start vector guessed from diagonal
... selected element no.171
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1688720465 4.5952421405
2 0.2418904097 6.5821728756
3 0.2719757958 7.4008378761
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.490488745485450
@@ 1 2 -106.417470382296727
@@ 1 3 -106.387384996191315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7931 %
Double Excitation Contribution : 8.2069 %
||T1||/||T2|| : 3.3444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.706052 |
| 1 1 | 3 4 | 171 | | -0.566398 |
| 1 1 | 7 4 | 175 | | -0.208610 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.062304 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.115428 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.081657 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.059585 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.067214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.191617
Printed all double excitations greater than 0.057295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7834 %
Double Excitation Contribution : 8.2166 %
||T1||/||T2|| : 3.3422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.833254 |
| 1 1 | 4 4 | 172 | | 0.413541 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.075778 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.077684 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.088038 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.076567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.191607
Printed all double excitations greater than 0.057329
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0457 %
Double Excitation Contribution : 7.9543 %
||T1||/||T2|| : 3.4017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.639357 |
| 1 1 | 3 4 | 171 | | 0.616367 |
| 1 1 | 6 4 | 174 | | 0.227142 |
| 1 1 | 7 4 | 175 | | 0.237097 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.068690 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.061824 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.062138 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.082821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.191881
Printed all double excitations greater than 0.056407
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.170
Start vector guessed from diagonal
... selected element no.171
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1625429256 4.4230179997
2 0.2399988984 6.5307022344
3 0.2702655764 7.3543004372
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.496817866394920
@@ 1 2 -106.419361893613740
@@ 1 3 -106.389095215652659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9644 %
Double Excitation Contribution (+/-): 0.6421 % / 1.3936 %
||T1||/||T2|| : 6.9372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.702454 |
| 1 1 | 3 4 | 171 | | -0.595197 |
| 1 1 | 7 4 | 175 | | -0.260258 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.029222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.197954
Printed all double excitations greater than 0.028535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2738 %
Double Excitation Contribution (+/-): 0.7550 % / 1.9712 %
||T1||/||T2|| : 5.9734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.840516 |
| 1 1 | 4 4 | 172 | | 0.435190 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.037209 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.041712 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.041177 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.038192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.197255
Printed all double excitations greater than 0.033022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9037 %
Double Excitation Contribution (+/-): 0.8257 % / 2.2706 %
||T1||/||T2|| : 5.5943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.680131 |
| 1 1 | 3 4 | 171 | | 0.607564 |
| 1 1 | 6 4 | 174 | | 0.220904 |
| 1 1 | 7 4 | 175 | | 0.258854 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.066561 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.048081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.196879
Printed all double excitations greater than 0.035193
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no. 95
Start vector guessed from diagonal
... selected element no. 96
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2370642851 6.4508473444
2 0.3066102880 8.3432903507
3 0.3464023980 9.4260887426
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.422296506914691
@@ 2 2 -106.352750503973610
@@ 2 3 -106.312958394041672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8918 %
Double Excitation Contribution : 8.1082 %
||T1||/||T2|| : 3.3665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.815341 |
| 2 1 | 2 4 | 95 | | 0.462578 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.077535 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.083993 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.083915 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.073134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.191720
Printed all double excitations greater than 0.056950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6387 %
Double Excitation Contribution : 8.3613 %
||T1||/||T2|| : 3.3106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.469448 |
| 2 1 | 2 4 | 95 | | 0.783977 |
| 2 1 | 4 4 | 97 | | 0.262368 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.072332 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.082734 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.080262 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.067583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.191456
Printed all double excitations greater than 0.057832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1463 %
Double Excitation Contribution : 7.8537 %
||T1||/||T2|| : 3.4253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 96 | | 0.936052 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.078764 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.086343 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.091713 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.082738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.191986
Printed all double excitations greater than 0.056049
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no. 95
Start vector guessed from diagonal
... selected element no. 96
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2363565930 6.4315900630
2 0.3058883064 8.3236442313
3 0.3458555895 9.4112093258
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.423004199005490
@@ 2 2 -106.353472485600051
@@ 2 3 -106.313505202562155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2371 %
Double Excitation Contribution (+/-): 0.7285 % / 2.0344 %
||T1||/||T2|| : 5.9324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.831373 |
| 2 1 | 2 4 | 95 | | 0.482339 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.037307 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.041400 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.042704 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.037384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.197218
Printed all double excitations greater than 0.033244
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1012 %
Double Excitation Contribution (+/-): 0.7703 % / 2.1286 %
||T1||/||T2|| : 5.7876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.494577 |
| 2 1 | 2 4 | 95 | | 0.798403 |
| 2 1 | 4 4 | 97 | | 0.278454 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.034670 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.037653 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.039128 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.034676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197080
Printed all double excitations greater than 0.034052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2958 %
Double Excitation Contribution (+/-): 0.7281 % / 1.9760 %
||T1||/||T2|| : 5.9983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 96 | | 0.960821 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.038892 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.042914 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.045347 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.041618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.197277
Printed all double excitations greater than 0.032889
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no. 95
Start vector guessed from diagonal
... selected element no. 96
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2370642851 6.4508473444
2 0.3066102880 8.3432903507
3 0.3464023980 9.4260887426
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.422296506914677
@@ 3 2 -106.352750503973581
@@ 3 3 -106.312958394041644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8918 %
Double Excitation Contribution : 8.1082 %
||T1||/||T2|| : 3.3665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.815341 |
| 3 1 | 2 4 | 95 | | 0.462578 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.077535 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.083993 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.083915 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.073134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.191720
Printed all double excitations greater than 0.056950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6387 %
Double Excitation Contribution : 8.3613 %
||T1||/||T2|| : 3.3106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.469448 |
| 3 1 | 2 4 | 95 | | 0.783977 |
| 3 1 | 4 4 | 97 | | 0.262368 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.072332 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.082734 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.080262 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.067583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.191456
Printed all double excitations greater than 0.057832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1463 %
Double Excitation Contribution : 7.8537 %
||T1||/||T2|| : 3.4253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 96 | | 0.936052 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.078764 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.086343 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.091713 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.082738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.191986
Printed all double excitations greater than 0.056049
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no. 95
Start vector guessed from diagonal
... selected element no. 96
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2363565930 6.4315900630
2 0.3058883064 8.3236442313
3 0.3458555895 9.4112093258
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.423004199005476
@@ 3 2 -106.353472485600008
@@ 3 3 -106.313505202562141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2371 %
Double Excitation Contribution (+/-): 0.7285 % / 2.0344 %
||T1||/||T2|| : 5.9324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.831373 |
| 3 1 | 2 4 | 95 | | 0.482339 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.037307 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.041400 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.042704 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.037384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.197218
Printed all double excitations greater than 0.033244
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1012 %
Double Excitation Contribution (+/-): 0.7703 % / 2.1286 %
||T1||/||T2|| : 5.7876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.494577 |
| 3 1 | 2 4 | 95 | | 0.798403 |
| 3 1 | 4 4 | 97 | | 0.278454 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.034670 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.037653 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.039128 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.034676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197080
Printed all double excitations greater than 0.034052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2958 %
Double Excitation Contribution (+/-): 0.7281 % / 1.9760 %
||T1||/||T2|| : 5.9983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 96 | | 0.960821 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.038892 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.042914 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.045347 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.041618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.197277
Printed all double excitations greater than 0.032889
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 96
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3393041963 9.2329368501
2 0.4441905823 12.0870405984
3 0.4455180073 12.1231616687
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.320056595700080
@@ 4 2 -106.215170209681972
@@ 4 3 -106.213842784734268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0223 %
Double Excitation Contribution : 7.9777 %
||T1||/||T2|| : 3.3963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.946586 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.083746 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.092476 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.092838 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.081854 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | -0.058402 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | -0.058402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.191857
Printed all double excitations greater than 0.056490
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2727 %
Double Excitation Contribution : 7.7273 %
||T1||/||T2|| : 3.4556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.581951 |
| 2 3 | 2 1 | 97 | | 0.319348 |
| 3 2 | 1 1 | 65 | | 0.581951 |
| 3 2 | 2 1 | 66 | | 0.319348 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.015680 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.016938 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.017563 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.035036 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.026305 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.043202 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.034507 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.030327 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.025803 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | -0.015096 |
| 4 1 1 1 | 4 36 2 3 | 20 148 | 56958 | -0.014131 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013868 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.015730 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.031132 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.023349 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.037970 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.030561 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.026450 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022806 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | -0.014067 |
| 4 1 1 1 | 3 36 4 3 | 51 148 | 56989 | -0.012169 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.012286 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.012187 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.018432 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.012384 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.022670 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.016211 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.016426 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.012997 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.014120 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.053979 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.046850 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.024520 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.020982 |
| 4 1 1 1 | 6 50 2 4 | 22 218 | 65780 | 0.011177 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | 0.015530 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.015730 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.031132 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.023349 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.037970 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.030561 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.026450 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022806 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | -0.014067 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.023324 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | 0.026906 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.026362 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.022539 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.012187 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.012997 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.048492 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.017486 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.053398 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.014120 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.053979 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.046850 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.024520 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.016898 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.020553 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.014295 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.014664 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.011551 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.015680 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.016938 |
| 3 1 2 1 | 2 50 1 4 | 66 218 | 65824 | -0.012169 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.012286 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.017563 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.035036 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.026305 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.043202 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.034507 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.030327 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.025803 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | -0.015096 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.016898 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.020553 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.014295 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.014664 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.020982 |
| 2 1 3 1 | 7 35 1 3 | 102 147 | 56914 | 0.011177 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.015530 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.023324 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | 0.026906 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.026362 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.022539 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.048492 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.017486 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.053398 |
| 2 1 3 1 | 2 50 1 4 | 97 218 | 65855 | -0.014131 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013868 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.011551 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.018432 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.012384 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.022670 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.016211 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.016426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.192117
Printed all double excitations greater than 0.011119
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3682 %
Double Excitation Contribution : 7.6318 %
||T1||/||T2|| : 3.4789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.585687 |
| 2 3 | 2 1 | 97 | | 0.314671 |
| 3 2 | 1 1 | 65 | | -0.585687 |
| 3 2 | 2 1 | 66 | | -0.314671 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.015791 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.017058 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.015608 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.034275 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.026204 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.043268 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.034708 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.030492 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.025972 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | 0.015198 |
| 4 1 1 1 | 4 36 2 3 | 20 148 | 56958 | 0.014221 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.013961 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.015608 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.031088 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.023408 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.038172 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.030808 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.026710 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.023023 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | 0.014199 |
| 4 1 1 1 | 3 36 4 3 | 51 148 | 56989 | 0.012303 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.012399 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.012006 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.016009 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.011552 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.021811 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.015839 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.016088 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.012769 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.014247 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.054416 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.047207 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.024700 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.021131 |
| 4 1 1 1 | 6 50 2 4 | 22 218 | 65780 | 0.011254 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | 0.015637 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.015608 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.031088 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.023408 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.038172 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.030808 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.026710 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.023023 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | -0.014199 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.023024 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | 0.026569 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.026005 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.022209 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.012006 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.012769 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.048902 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.017636 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.053840 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.014247 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.054416 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.047207 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.024700 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.016009 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.019960 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.014136 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.014581 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.011472 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.015791 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.017058 |
| 3 1 2 1 | 2 50 1 4 | 66 218 | 65824 | -0.012303 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.012399 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.015608 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.034275 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.026204 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.043268 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.034708 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.030492 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.025972 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | -0.015198 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.016009 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.019960 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.014136 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.014581 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.021131 |
| 2 1 3 1 | 7 35 1 3 | 102 147 | 56914 | -0.011254 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | -0.015637 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | 0.023024 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | -0.026569 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.026005 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.022209 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.048902 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.017636 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.053840 |
| 2 1 3 1 | 2 50 1 4 | 97 218 | 65855 | -0.014221 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013961 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.011472 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.016009 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.011552 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.021811 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.015839 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.016088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.192217
Printed all double excitations greater than 0.011050
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 96
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3397977221 9.2463663685
2 0.4425856134 12.0433671721
3 0.4453691526 12.1191111272
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.319563069962570
@@ 4 2 -106.216775178616373
@@ 4 3 -106.213991639397648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1537 %
Double Excitation Contribution (+/-): 0.7773 % / 2.0690 %
||T1||/||T2|| : 5.8424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.972883 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.041578 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.046267 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.047823 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.042282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197133
Printed all double excitations greater than 0.033742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9975 %
Double Excitation Contribution (+/-): 1.0715 % / 1.9310 %
||T1||/||T2|| : 5.6838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.586488 |
| 2 3 | 2 1 | 97 | | 0.337585 |
| 3 2 | 1 1 | 65 | | 0.586488 |
| 3 2 | 2 1 | 66 | | 0.337585 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.007884 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | 0.006936 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.008520 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.007654 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.016934 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.012994 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.021545 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.017324 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.015265 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012998 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | 0.007604 |
| 4 1 1 1 | 4 36 2 3 | 20 148 | (-) 56958 | 0.007131 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006990 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.010739 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.014974 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.009850 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.011508 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.016877 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.018916 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.014248 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.015340 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.012373 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.013315 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.010823 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011490 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | 0.007087 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.008187 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.011450 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.008502 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.008637 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.007030 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.007076 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.024921 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.027118 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.021888 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.023543 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011468 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.012328 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.009817 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.010554 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | 0.007473 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | -0.007811 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.014974 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.011508 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018916 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.015340 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.013315 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011490 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | 0.007087 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.009886 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.012239 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | 0.011901 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | -0.014119 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.012600 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.013857 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.011062 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.011858 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.021735 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.024342 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | 0.007935 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.008773 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | 0.024176 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | -0.026820 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.007030 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.007076 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.024921 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.027118 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.021888 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.023543 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011468 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.012328 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.007372 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008048 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010328 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.006997 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.007487 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007241 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.007706 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.007884 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | 0.006936 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.008520 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.007654 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.016934 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.012994 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.021545 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.017324 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.015265 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012998 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | 0.007604 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.010739 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.007372 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010328 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.007487 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007706 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.009817 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.010554 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | 0.007473 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.007811 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.009886 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.012239 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | 0.011901 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | -0.014119 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.012600 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.013857 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.011062 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.011858 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.021735 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.024342 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | 0.007935 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.008773 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.024176 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.026820 |
| 2 1 3 1 | 2 50 1 4 | 97 218 | (-) 65855 | 0.007131 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006990 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.008187 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.011450 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.008502 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.008637 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.009850 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.016877 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008048 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.014248 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.006997 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.012373 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007241 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.010823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196975
Printed all double excitations greater than 0.006931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8899 %
Double Excitation Contribution (+/-): 1.1075 % / 2.0027 %
||T1||/||T2|| : 5.5815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.599216 |
| 2 3 | 2 1 | 97 | | 0.323027 |
| 3 2 | 1 1 | 65 | | -0.599216 |
| 3 2 | 2 1 | 66 | | -0.323027 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.008077 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | -0.007103 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.008725 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.008927 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017913 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.013496 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.022221 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.017791 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.015660 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013320 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | -0.007793 |
| 4 1 1 1 | 4 36 2 3 | 20 148 | (-) 56958 | -0.007303 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.007157 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011330 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015516 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.010312 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.011878 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.017576 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.019433 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.014799 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.015719 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.012793 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.013599 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.011163 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011740 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (+) 56987 | 0.007078 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | -0.007243 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.008986 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.011308 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.008223 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.008371 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.007221 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.007285 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.025596 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.027829 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.022446 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.024145 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011750 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.012633 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.010053 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.010808 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | 0.007652 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | -0.007998 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.015516 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.011878 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.019433 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.015719 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.013599 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011740 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | 0.007243 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.009497 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.011813 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | 0.011494 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | -0.013631 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.012165 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.013344 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.010630 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.011397 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.022355 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.025010 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | -0.008166 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.009019 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.024857 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.027535 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.007221 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.007285 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.025596 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.027829 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.022446 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.024145 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011750 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.012633 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.007443 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008127 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.010126 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.007161 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.007244 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.007366 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.008077 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | 0.007103 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.008725 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.008927 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.017913 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.013496 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.022221 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.017791 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.015660 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013320 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | 0.007793 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.011330 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.007443 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010126 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.007161 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007366 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.010053 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.010808 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | -0.007652 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | 0.007998 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | 0.009497 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | -0.011813 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | -0.011494 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | 0.013631 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.012165 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.013344 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.010630 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.011397 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.022355 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.025010 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | 0.008166 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.009019 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.024857 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.027535 |
| 2 1 3 1 | 2 50 1 4 | 97 218 | (-) 65855 | 0.007303 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.007157 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.008986 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.011308 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.008223 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.008371 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.010312 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.017576 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008127 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.014799 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.012793 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007244 |
| 4 2 1 2 | 1 19 4 1 | 49 243 | (+) 68957 | 0.007078 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.011163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.196865
Printed all double excitations greater than 0.007054
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster RSTAR energy : -106.6593607920180204
Iter. 1: Coupled cluster CCSD energy : -106.6508758056274218
Iter. 2: Coupled cluster CCSD energy : -106.6542332363735426
Iter. 3: Coupled cluster CCSD energy : -106.6563718062226656
Iter. 4: Coupled cluster CCSD energy : -106.6561125097334042
Iter. 5: Coupled cluster CCSD energy : -106.6558824022375092
Iter. 6: Coupled cluster CCSD energy : -106.6558484969920215
Iter. 7: Coupled cluster CCSD energy : -106.6558424043639661
Iter. 8: Coupled cluster CCSD energy : -106.6558438751023346
Iter. 9: Coupled cluster CCSD energy : -106.6558474329789163
Iter. 10: Coupled cluster CCSD energy : -106.6558471806465462
Iter. 11: Coupled cluster CCSD energy : -106.6558473986388549
Iter. 12: Coupled cluster CCSD energy : -106.6558476573870280
Iter. 13: Coupled cluster CCSD energy : -106.6558476061136389
Iter. 14: Coupled cluster CCSD energy : -106.6558475095654472
Iter. 15: Coupled cluster CCSD energy : -106.6558474713202713
Iter. 16: Coupled cluster CCSD energy : -106.6558474934979728
Iter. 17: Coupled cluster CCSD energy : -106.6558474938471051
CCSD energy converged to within 0.10D-07 is -106.655847493847
Final 2-norm of the CC vector function: 7.74239881D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.2740190389
Total RSTAR energy: -106.6593607920
Total CCSD energy: -106.6558474938
+--------------------------------------------+
! 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: 87940
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 0.1989015032 5.4123852227
2 0.2766380484 7.5277042217
3 0.3117690689 8.4836679189
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.456945990677568
@@ 1 2 -106.379209445463729
@@ 1 3 -106.344078424938289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1096 %
Double Excitation Contribution : 4.8904 %
||T1||/||T2|| : 4.4100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.684226 |
| 1 1 | 3 4 | 171 | | -0.589037 |
| 1 1 | 6 4 | 174 | | -0.195637 |
| 1 1 | 7 4 | 175 | | -0.239730 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.065214 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.056593 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.048668 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.052868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.195048
Printed all double excitations greater than 0.044228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3002 %
Double Excitation Contribution : 4.6998 %
||T1||/||T2|| : 4.5030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.814240 |
| 1 1 | 4 4 | 172 | | 0.458949 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.056583 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.060259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.195244
Printed all double excitations greater than 0.043358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5951 %
Double Excitation Contribution : 4.4049 %
||T1||/||T2|| : 4.6586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.691326 |
| 1 1 | 3 4 | 171 | | 0.568563 |
| 1 1 | 6 4 | 174 | | 0.245189 |
| 1 1 | 7 4 | 175 | | 0.255367 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.049922 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.051662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.195546
Printed all double excitations greater than 0.041976
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
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 0.1822392549 4.9589823825
2 0.2710416767 7.3754192011
3 0.3095935832 8.4244699427
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.473608238973640
@@ 1 2 -106.384805817163937
@@ 1 3 -106.346253910600538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6997 %
Double Excitation Contribution (+/-): 0.3453 % / 0.9550 %
||T1||/||T2|| : 8.7124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.663203 |
| 1 1 | 3 4 | 171 | | -0.613141 |
| 1 1 | 7 4 | 175 | | -0.302706 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | -0.005789 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.006577 |
| 1 1 1 1 | 30 1 4 3 | 198 113 | (+) 19616 | -0.004702 |
| 1 1 1 1 | 8 3 4 3 | 176 115 | (+) 15515 | 0.005243 |
| 1 1 1 1 | 14 3 4 3 | 182 115 | (+) 16586 | 0.005999 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.007118 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.006365 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.007970 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.007183 |
| 1 1 1 1 | 1 15 4 3 | 169 127 | (-) 14323 | 0.004785 |
| 1 1 1 1 | 1 23 4 3 | 169 135 | (-) 14331 | -0.005361 |
| 1 1 1 1 | 3 23 4 3 | 171 135 | (-) 14670 | 0.004828 |
| 1 1 1 1 | 1 25 4 3 | 169 137 | (-) 14333 | -0.005089 |
| 1 1 1 1 | 3 25 4 3 | 171 137 | (-) 14672 | 0.004683 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | -0.004825 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.004836 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.008326 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.015693 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.021730 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.012996 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.011913 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.005497 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | 0.006419 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.009694 |
| 1 1 1 1 | 33 1 4 4 | 201 169 | (-) 20269 | -0.004946 |
| 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | 0.008363 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.012073 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.019038 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.011637 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.010815 |
| 1 1 1 1 | 24 3 4 4 | 192 171 | (-) 18507 | 0.004674 |
| 1 1 1 1 | 26 3 4 4 | 194 171 | (-) 18892 | -0.006322 |
| 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | -0.008746 |
| 1 1 1 1 | 33 3 4 4 | 201 171 | (-) 20271 | 0.004799 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.006844 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.005403 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | -0.007756 |
| 1 1 1 1 | 18 7 4 4 | 186 175 | (-) 17380 | -0.005217 |
| 1 1 1 1 | 21 7 4 4 | 189 175 | (-) 17941 | 0.004925 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.004632 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | -0.008055 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.010566 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.006568 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.007956 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.011371 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.014797 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.009908 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.012248 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.009158 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.011900 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.008324 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.010631 |
| 2 1 2 1 | 12 1 1 4 | 236 169 | (+) 27899 | -0.005376 |
| 2 1 2 1 | 12 1 1 4 | 236 169 | (-) 27899 | -0.007337 |
| 2 1 2 1 | 14 1 1 4 | 238 169 | (-) 28372 | -0.005578 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.005788 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.006886 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.009826 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.005603 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.007018 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.010177 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.014042 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.008406 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.010712 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.008762 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.011670 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.007422 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.009708 |
| 2 1 2 1 | 12 3 1 4 | 236 171 | (-) 27901 | 0.006303 |
| 2 1 2 1 | 14 3 1 4 | 238 171 | (-) 28374 | 0.005490 |
| 2 1 2 1 | 17 3 1 4 | 241 171 | (-) 29091 | 0.005198 |
| 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.004717 |
| 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | 0.006941 |
| 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | 0.004681 |
| 2 1 2 1 | 8 7 1 4 | 232 175 | (-) 26971 | 0.006044 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.004632 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | -0.008055 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.010566 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.006568 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.007956 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.011371 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.014797 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.009908 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.012248 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.009158 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.011900 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.008324 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.010631 |
| 3 1 3 1 | 12 1 1 4 | 267 169 | (+) 35680 | -0.005376 |
| 3 1 3 1 | 12 1 1 4 | 267 169 | (-) 35680 | -0.007337 |
| 3 1 3 1 | 14 1 1 4 | 269 169 | (-) 36215 | -0.005578 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.005788 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.006886 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.009826 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.005603 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.007018 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.010177 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.014042 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.008406 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.010712 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.008762 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.011670 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.007422 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.009708 |
| 3 1 3 1 | 12 3 1 4 | 267 171 | (-) 35682 | 0.006303 |
| 3 1 3 1 | 14 3 1 4 | 269 171 | (-) 36217 | 0.005490 |
| 3 1 3 1 | 17 3 1 4 | 272 171 | (-) 37027 | 0.005198 |
| 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.004717 |
| 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | 0.006941 |
| 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | 0.004681 |
| 3 1 3 1 | 8 7 1 4 | 263 175 | (-) 34628 | 0.006044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.198695
Printed all double excitations greater than 0.004561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5271 %
Double Excitation Contribution (+/-): 0.3602 % / 1.1127 %
||T1||/||T2|| : 8.1789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.791217 |
| 1 1 | 4 4 | 172 | | 0.482828 |
| 1 1 | 6 4 | 174 | | -0.230829 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.024923 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.028169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.198522
Printed all double excitations greater than 0.024272
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4628 %
Double Excitation Contribution (+/-): 0.3692 % / 1.1680 %
||T1||/||T2|| : 8.0032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.731917 |
| 1 1 | 3 4 | 171 | | 0.540596 |
| 1 1 | 6 4 | 174 | | 0.230549 |
| 1 1 | 7 4 | 175 | | 0.274878 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.032302 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.031066 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.027418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198457
Printed all double excitations greater than 0.024797
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
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 0.2694856953 7.3330787926
2 0.3427899855 9.3277899982
3 0.3782892004 10.2937727756
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.386361798595388
@@ 2 2 -106.313057508367123
@@ 2 3 -106.277558293409314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4213 %
Double Excitation Contribution : 4.5787 %
||T1||/||T2|| : 4.5651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.776122 |
| 2 1 | 2 4 | 95 | | 0.530119 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.052060 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.055291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.195368
Printed all double excitations greater than 0.042796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4246 %
Double Excitation Contribution : 4.5754 %
||T1||/||T2|| : 4.5668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.559034 |
| 2 1 | 2 4 | 95 | | 0.734176 |
| 2 1 | 4 4 | 97 | | 0.292625 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.049892 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.051379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.195371
Printed all double excitations greater than 0.042780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3798 %
Double Excitation Contribution : 4.6202 %
||T1||/||T2|| : 4.5436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 96 | | 0.941213 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.049880 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.063052 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.068487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.195325
Printed all double excitations greater than 0.042989
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
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 0.2671320991 7.2690341821
2 0.3411156143 9.2822280408
3 0.3765083946 10.2453145834
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.388715394794687
@@ 2 2 -106.314731879546159
@@ 2 3 -106.279339099258280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5226 %
Double Excitation Contribution (+/-): 0.3416 % / 1.1358 %
||T1||/||T2|| : 8.1662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.771680 |
| 2 1 | 2 4 | 95 | | 0.551952 |
| 2 1 | 4 4 | 97 | | 0.212415 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.025699 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.027503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198517
Printed all double excitations greater than 0.024310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4860 %
Double Excitation Contribution (+/-): 0.3593 % / 1.1547 %
||T1||/||T2|| : 8.0654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.589224 |
| 2 1 | 2 4 | 95 | | 0.725446 |
| 2 1 | 4 4 | 97 | | 0.306828 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.025436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198480
Printed all double excitations greater than 0.024609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4930 %
Double Excitation Contribution (+/-): 0.3549 % / 1.1520 %
||T1||/||T2|| : 8.0844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 96 | | 0.952219 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.024686 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.030983 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.034022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.198487
Printed all double excitations greater than 0.024552
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
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 0.2694856953 7.3330787926
2 0.3427899855 9.3277899982
3 0.3782892004 10.2937727756
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.386361798595388
@@ 3 2 -106.313057508367137
@@ 3 3 -106.277558293409257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4213 %
Double Excitation Contribution : 4.5787 %
||T1||/||T2|| : 4.5651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.776122 |
| 3 1 | 2 4 | 95 | | 0.530119 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.052060 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.055291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.195368
Printed all double excitations greater than 0.042796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4246 %
Double Excitation Contribution : 4.5754 %
||T1||/||T2|| : 4.5668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.559034 |
| 3 1 | 2 4 | 95 | | 0.734176 |
| 3 1 | 4 4 | 97 | | 0.292625 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.049892 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.051379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.195371
Printed all double excitations greater than 0.042780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3798 %
Double Excitation Contribution : 4.6202 %
||T1||/||T2|| : 4.5436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 96 | | 0.941213 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.049880 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.063052 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.068487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.195325
Printed all double excitations greater than 0.042989
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
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 0.2671320991 7.2690341821
2 0.3411156143 9.2822280408
3 0.3765083946 10.2453145834
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.388715394794687
@@ 3 2 -106.314731879546173
@@ 3 3 -106.279339099258223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5226 %
Double Excitation Contribution (+/-): 0.3416 % / 1.1358 %
||T1||/||T2|| : 8.1662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.771680 |
| 3 1 | 2 4 | 95 | | 0.551952 |
| 3 1 | 4 4 | 97 | | 0.212415 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.025699 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.027503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198517
Printed all double excitations greater than 0.024310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4860 %
Double Excitation Contribution (+/-): 0.3593 % / 1.1547 %
||T1||/||T2|| : 8.0654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.589224 |
| 3 1 | 2 4 | 95 | | 0.725446 |
| 3 1 | 4 4 | 97 | | 0.306828 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.025436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198480
Printed all double excitations greater than 0.024609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4930 %
Double Excitation Contribution (+/-): 0.3549 % / 1.1520 %
||T1||/||T2|| : 8.0844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 96 | | 0.952219 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.024686 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.030983 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.034022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.198487
Printed all double excitations greater than 0.024552
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
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 0.3730333821 10.1507546838
2 0.4787601309 13.0277258667
3 0.4803959593 13.0722390223
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.282814111734638
@@ 4 2 -106.177087362934429
@@ 4 3 -106.175451534513201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4189 %
Double Excitation Contribution : 4.5811 %
||T1||/||T2|| : 4.5639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.960293 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.051947 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.063467 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.067807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.195365
Printed all double excitations greater than 0.042807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6530 %
Double Excitation Contribution : 4.3470 %
||T1||/||T2|| : 4.6909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.549364 |
| 2 3 | 2 1 | 97 | | 0.371772 |
| 3 2 | 1 1 | 65 | | 0.549364 |
| 3 2 | 2 1 | 66 | | 0.371772 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.009580 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.009515 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.009515 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.009580 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.011965 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.013286 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.008478 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.010043 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.021482 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.016704 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.030005 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.025572 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.024453 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.021990 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | -0.012603 |
| 4 1 1 1 | 4 36 2 3 | 20 148 | 56958 | -0.012799 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.009543 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012518 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.008699 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.018003 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.013959 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.024341 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.020898 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.019142 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.017385 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | -0.010655 |
| 4 1 1 1 | 3 36 4 3 | 51 148 | 56989 | -0.009618 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.009751 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.011634 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | -0.010322 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.015498 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.011124 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.021028 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.016381 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.017329 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.014484 |
| 4 1 1 1 | 6 38 4 3 | 54 150 | 57244 | -0.008956 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.030338 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.031018 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.018031 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.015520 |
| 4 1 1 1 | 6 50 2 4 | 22 218 | 65780 | 0.008413 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | 0.012048 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.008699 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.018003 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.013959 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.024341 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.020898 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.019142 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.017385 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | -0.010655 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.014016 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | 0.017528 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.020282 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.019913 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.011634 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.010322 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.014484 |
| 4 1 1 1 | 5 53 1 4 | 5 221 | 66141 | -0.008956 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.020636 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.008446 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.025277 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.030338 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.031018 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.018031 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.008777 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.013563 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.009358 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.017652 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.013297 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.014106 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.011542 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.011965 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.013286 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.008478 |
| 3 1 2 1 | 2 50 1 4 | 66 218 | 65824 | -0.009618 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.009751 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.010043 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.021482 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.016704 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.030005 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.025572 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.024453 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.021990 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | -0.012603 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.013563 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.009358 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.017652 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.013297 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.014106 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.015520 |
| 2 1 3 1 | 7 35 1 3 | 102 147 | 56914 | 0.008413 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.012048 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.014016 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | 0.017528 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.020282 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.019913 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.020636 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.008446 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.025277 |
| 2 1 3 1 | 2 50 1 4 | 97 218 | 65855 | -0.012799 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.009543 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012518 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.008777 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.011542 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.015498 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.011124 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.021028 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.016381 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.017329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.195605
Printed all double excitations greater than 0.008340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7913 %
Double Excitation Contribution : 4.2087 %
||T1||/||T2|| : 4.7708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.553270 |
| 2 3 | 2 1 | 97 | | 0.368344 |
| 3 2 | 1 1 | 65 | | -0.553270 |
| 3 2 | 2 1 | 66 | | -0.368344 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | 0.009666 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.009666 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.009666 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.009666 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.012023 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.013364 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.008530 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.008640 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.020614 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.016441 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.029808 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.025604 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.024463 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.022061 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | 0.012652 |
| 4 1 1 1 | 4 36 2 3 | 20 148 | 56958 | 0.012833 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.009578 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012573 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.008640 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.017951 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.013957 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.024402 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.021005 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.019264 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.017515 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | 0.010735 |
| 4 1 1 1 | 3 36 4 3 | 51 148 | 56989 | 0.009702 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.009836 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.011527 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | 0.010219 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.013020 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.010113 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.019936 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.015884 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.016842 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014173 |
| 4 1 1 1 | 6 38 4 3 | 54 150 | 57244 | 0.008762 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.030574 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.031240 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.018160 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.015623 |
| 4 1 1 1 | 6 50 2 4 | 22 218 | 65780 | 0.008469 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | 0.012127 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.008640 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.017951 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.013957 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.024402 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.021005 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.019264 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.017515 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | -0.010735 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.013948 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | 0.017451 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.020158 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.019734 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.011527 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.010219 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.014173 |
| 4 1 1 1 | 5 53 1 4 | 5 221 | 66141 | -0.008762 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.020804 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.008508 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.025483 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.030574 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.031240 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.018160 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.008662 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.013020 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.009085 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.017198 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.013103 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.013951 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.011455 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.012023 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.013364 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.008530 |
| 3 1 2 1 | 2 50 1 4 | 66 218 | 65824 | -0.009702 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.009836 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.008640 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.020614 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.016441 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.029808 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.025604 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.024463 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.022061 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | -0.012652 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.013020 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.009085 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.017198 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.013103 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.013951 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.015623 |
| 2 1 3 1 | 7 35 1 3 | 102 147 | 56914 | -0.008469 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | -0.012127 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | 0.013948 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | -0.017451 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.020158 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.019734 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.020804 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.008508 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.025483 |
| 2 1 3 1 | 2 50 1 4 | 97 218 | 65855 | -0.012833 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.009578 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012573 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.008662 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.011455 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.013020 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.010113 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.019936 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.015884 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.016842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.195746
Printed all double excitations greater than 0.008206
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
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 0.3731585995 10.1541620216
2 0.4752846124 12.9331521973
3 0.4799863660 13.0610934205
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.282688894372313
@@ 4 2 -106.180562881441205
@@ 4 3 -106.175861127857672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4541 %
Double Excitation Contribution (+/-): 0.3736 % / 1.1724 %
||T1||/||T2|| : 7.9803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.975602 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.026078 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.032179 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.034428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5352 %
Double Excitation Contribution (+/-): 0.4163 % / 1.0485 %
||T1||/||T2|| : 8.2016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.539453 |
| 2 3 | 2 1 | 97 | | 0.389961 |
| 3 2 | 1 1 | 65 | | 0.539453 |
| 3 2 | 2 1 | 66 | | 0.389961 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.005865 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.006518 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.009966 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.007968 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.014496 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.012471 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.011952 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.010780 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | 0.006179 |
| 4 1 1 1 | 4 36 2 3 | 20 148 | (-) 56958 | 0.006286 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006150 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.005026 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.008140 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.005028 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.006571 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.009288 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.011666 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.008573 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.010155 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.007652 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.009324 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007130 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008504 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | 0.005216 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.005206 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.006123 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | (-) 57195 | 0.005434 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.006719 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.005299 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.010427 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.008430 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.008932 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.007566 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.012911 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.014953 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.013164 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.015245 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.007532 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.008856 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.006508 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.007626 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | 0.005125 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | -0.005915 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.008140 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.006571 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.011666 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.010155 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.009324 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008504 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | 0.005216 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.006012 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.007535 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | 0.007633 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | -0.009388 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.009089 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.010774 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.008989 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.010504 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.005206 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.006123 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | (-) 66061 | 0.005434 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007566 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.008760 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.010217 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | 0.010723 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | -0.012502 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.012911 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.014953 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.013164 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.015245 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.007532 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.008856 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.005401 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.005621 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.008535 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.005431 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.006746 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.005740 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.007189 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.004994 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.005982 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.005865 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006518 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.009966 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.007968 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.014496 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.012471 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.011952 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.010780 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | 0.006179 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.005026 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.005401 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.008535 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.006746 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007189 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006508 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.007626 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | 0.005125 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.005915 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.006012 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.007535 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | 0.007633 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | -0.009388 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.009089 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.010774 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.008989 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.010504 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.008760 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.010217 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.010723 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.012502 |
| 2 1 3 1 | 2 50 1 4 | 97 218 | (-) 65855 | 0.006286 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006150 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.005982 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.006719 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.005299 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.010427 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.008430 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.008932 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.005028 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.009288 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.005621 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.008573 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.005431 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.007652 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.005740 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007130 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.004994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.198530
Printed all double excitations greater than 0.004841
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4809 %
Double Excitation Contribution (+/-): 0.4281 % / 1.0911 %
||T1||/||T2|| : 8.0515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.559162 |
| 2 3 | 2 1 | 97 | | 0.375025 |
| 3 2 | 1 1 | 65 | | -0.559162 |
| 3 2 | 2 1 | 66 | | -0.375025 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006089 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006758 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.005059 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.010858 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.008460 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.015227 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.013004 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.012447 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.011203 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | -0.006420 |
| 4 1 1 1 | 4 36 2 3 | 20 148 | (-) 56958 | -0.006528 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.006386 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.005438 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008535 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.005374 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.006869 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009875 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012133 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.009081 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.010542 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.008083 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.009637 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007515 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.008793 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | -0.005398 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | -0.004940 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.004983 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.005868 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | (-) 57195 | -0.005212 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.007635 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.005540 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.010482 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.008251 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.008739 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007334 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.013374 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.015464 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.013634 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.015790 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.007804 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.009177 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.006738 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.007899 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | 0.005312 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | -0.006130 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.008535 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.006869 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.012133 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.010542 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.009637 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008793 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | 0.005398 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.005738 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.007199 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | 0.007310 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | -0.008970 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.008702 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.010293 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.008588 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.010055 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.004983 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.005868 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | (-) 66061 | 0.005212 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007334 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.009076 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.010562 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.011110 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.012918 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.013374 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.015464 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.013634 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.015790 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007804 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.009177 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.005392 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.005733 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.008355 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.005451 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.006489 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.005833 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.006908 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.005009 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.005710 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.006089 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006758 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | 0.004940 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.005059 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.010858 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.008460 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.015227 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.013004 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.012447 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.011203 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | 0.006420 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.005438 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.005392 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.008355 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.006489 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.006908 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.006738 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.007899 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | -0.005312 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | 0.006130 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | 0.005738 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | -0.007199 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | -0.007310 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | 0.008970 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.008702 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.010293 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.008588 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.010055 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.009076 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.010562 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.011110 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.012918 |
| 2 1 3 1 | 2 50 1 4 | 97 218 | (-) 65855 | 0.006528 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006386 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.005710 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.007635 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.005540 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.010482 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.008251 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.008739 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.005374 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.009875 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.005733 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.009081 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.005451 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.008083 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.005833 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007515 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.005009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.198475
Printed all double excitations greater than 0.004930
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster RSTAR energy : -106.6558474938471051
Iter. 1: Coupled cluster CC3 energy : -106.6667990969511948
Iter. 2: Coupled cluster CC3 energy : -106.6661766139562246
Iter. 3: Coupled cluster CC3 energy : -106.6662919772574725
Iter. 4: Coupled cluster CC3 energy : -106.6663744132784899
Iter. 5: Coupled cluster CC3 energy : -106.6663976510710512
Iter. 6: Coupled cluster CC3 energy : -106.6663890185798351
Iter. 7: Coupled cluster CC3 energy : -106.6663934179118485
Iter. 8: Coupled cluster CC3 energy : -106.6663955444431480
Iter. 9: Coupled cluster CC3 energy : -106.6663947943103494
Iter. 10: Coupled cluster CC3 energy : -106.6663949310087247
Iter. 11: Coupled cluster CC3 energy : -106.6663949374892155
CC3 energy converged to within 0.10D-07 is -106.666394937489
Final 2-norm of the CC vector function: 1.91340487D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.2740190389
Total RSTAR energy: -106.6558474938
Total CC3 energy: -106.6663949375
+--------------------------------------------+
! 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: 87940
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= 0.311769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1958774895 5.3300976240
2 0.2748799404 7.4798636706
3 0.3105041251 8.4492470472
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.470517448022008
@@ 1 2 -106.391514997062302
@@ 1 3 -106.355890812375563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5514 %
Double Excitation Contribution : 9.4486 %
||T1||/||T2|| : 3.0957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.666788 |
| 1 1 | 3 4 | 171 | | -0.577389 |
| 1 1 | 6 4 | 174 | | -0.190978 |
| 1 1 | 7 4 | 175 | | -0.235524 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.118641 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.093464 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.065225 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.085437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.190317
Printed all double excitations greater than 0.061477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3374 %
Double Excitation Contribution : 8.6626 %
||T1||/||T2|| : 3.2471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.793699 |
| 1 1 | 4 4 | 172 | | 0.454810 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.065945 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.074697 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.091245 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.081147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9283
Printed all single excitations greater than 0.191141
Printed all double excitations greater than 0.058865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9431 %
Double Excitation Contribution : 8.0569 %
||T1||/||T2|| : 3.3781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.677799 |
| 1 1 | 3 4 | 171 | | 0.556687 |
| 1 1 | 6 4 | 174 | | 0.240698 |
| 1 1 | 7 4 | 175 | | 0.252420 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.060779 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.060074 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.069363 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.084687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.191774
Printed all double excitations greater than 0.056769
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= 0.310504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195879 5.330150
2 0.274880 7.479867
3 0.310502 8.449198
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.355892632090388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5514 %
Double Excitation Contribution : 9.4486 %
||T1||/||T2|| : 3.0957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.666788 |
| 1 1 | 3 4 | 171 | | -0.577389 |
| 1 1 | 6 4 | 174 | | -0.190978 |
| 1 1 | 7 4 | 175 | | -0.235524 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.118641 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.093464 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.065225 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.085437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.190317
Printed all double excitations greater than 0.061477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3374 %
Double Excitation Contribution : 8.6626 %
||T1||/||T2|| : 3.2471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.793699 |
| 1 1 | 4 4 | 172 | | 0.454809 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.065945 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.074697 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.091245 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.081147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9283
Printed all single excitations greater than 0.191141
Printed all double excitations greater than 0.058865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9431 %
Double Excitation Contribution : 8.0569 %
||T1||/||T2|| : 3.3781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.677798 |
| 1 1 | 3 4 | 171 | | 0.556687 |
| 1 1 | 6 4 | 174 | | 0.240698 |
| 1 1 | 7 4 | 175 | | 0.252420 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.060779 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.060074 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.069363 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.084687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.191774
Printed all double excitations greater than 0.056769
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= 0.274880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195941 5.331830
2 0.274908 7.480633
Converged root to diff. -0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.391486729216140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6835 %
Double Excitation Contribution : 9.3165 %
||T1||/||T2|| : 3.1199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.667293 |
| 1 1 | 3 4 | 171 | | -0.577759 |
| 1 1 | 6 4 | 174 | | -0.191069 |
| 1 1 | 7 4 | 175 | | -0.235673 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.117125 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.092526 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.064921 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.084650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.190456
Printed all double excitations greater than 0.061046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4439 %
Double Excitation Contribution : 8.5561 %
||T1||/||T2|| : 3.2692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.794212 |
| 1 1 | 4 4 | 172 | | 0.454977 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.065042 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.073743 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.090390 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.080764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9285
Printed all single excitations greater than 0.191253
Printed all double excitations greater than 0.058502
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.195941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196058 5.335021
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.196058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196058 5.335019
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.470336598797289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9408 %
Double Excitation Contribution : 9.0592 %
||T1||/||T2|| : 3.1684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.668140 |
| 1 1 | 3 4 | 171 | | -0.578513 |
| 1 1 | 6 4 | 174 | | -0.191438 |
| 1 1 | 7 4 | 175 | | -0.236069 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.114141 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.090669 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.064288 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.083108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.190726
Printed all double excitations greater than 0.060197
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
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= 0.309594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1843014731 5.0150981963
2 0.2709235426 7.3722046101
3 0.3085922337 8.3972218341
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.482093464340920
@@ 1 2 -106.395471394857964
@@ 1 3 -106.357802703837763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8271 %
Double Excitation Contribution (+/-): 0.6013 % / 1.5716 %
||T1||/||T2|| : 6.7098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.663122 |
| 1 1 | 3 4 | 171 | | -0.609168 |
| 1 1 | 7 4 | 175 | | -0.298483 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.030234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.197815
Printed all double excitations greater than 0.029482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2322 %
Double Excitation Contribution (+/-): 0.6676 % / 2.1002 %
||T1||/||T2|| : 5.9270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.789880 |
| 1 1 | 4 4 | 172 | | 0.480424 |
| 1 1 | 6 4 | 174 | | -0.220859 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.033672 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.040649 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.041875 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.039040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.197213
Printed all double excitations greater than 0.033274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0069 %
Double Excitation Contribution (+/-): 0.7114 % / 2.2817 %
||T1||/||T2|| : 5.6930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.720928 |
| 1 1 | 3 4 | 171 | | 0.542000 |
| 1 1 | 6 4 | 174 | | 0.231307 |
| 1 1 | 7 4 | 175 | | 0.274731 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.060728 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.053144 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.038140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.196984
Printed all double excitations greater than 0.034601
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= 0.308592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184293 5.014879
2 0.270915 7.371961
3 0.308583 8.396962
Converged root to diff. 0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.357812259798450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8271 %
Double Excitation Contribution (+/-): 0.6013 % / 1.5716 %
||T1||/||T2|| : 6.7098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.663128 |
| 1 1 | 3 4 | 171 | | -0.609166 |
| 1 1 | 7 4 | 175 | | -0.298481 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.030234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.197815
Printed all double excitations greater than 0.029482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2322 %
Double Excitation Contribution (+/-): 0.6676 % / 2.1002 %
||T1||/||T2|| : 5.9270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.789881 |
| 1 1 | 4 4 | 172 | | 0.480425 |
| 1 1 | 6 4 | 174 | | -0.220858 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.033672 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.040649 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.041875 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.039040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.197213
Printed all double excitations greater than 0.033274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0069 %
Double Excitation Contribution (+/-): 0.7114 % / 2.2817 %
||T1||/||T2|| : 5.6930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.720923 |
| 1 1 | 3 4 | 171 | | 0.542005 |
| 1 1 | 6 4 | 174 | | 0.231308 |
| 1 1 | 7 4 | 175 | | 0.274734 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.060728 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.053144 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.038140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.196984
Printed all double excitations greater than 0.034601
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= 0.270915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184244 5.013546
2 0.270915 7.371975
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.395479819436275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8480 %
Double Excitation Contribution (+/-): 0.5949 % / 1.5571 %
||T1||/||T2|| : 6.7431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.663219 |
| 1 1 | 3 4 | 171 | | -0.609221 |
| 1 1 | 7 4 | 175 | | -0.298457 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.030065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.197836
Printed all double excitations greater than 0.029339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2693 %
Double Excitation Contribution (+/-): 0.6593 % / 2.0714 %
||T1||/||T2|| : 5.9683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.790057 |
| 1 1 | 4 4 | 172 | | 0.480395 |
| 1 1 | 6 4 | 174 | | -0.220965 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.033162 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.040078 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.041425 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.038826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.197250
Printed all double excitations greater than 0.033050
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.184244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184132 5.010478
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.184132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184131 5.010456
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.482264061539766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8919 %
Double Excitation Contribution (+/-): 0.5816 % / 1.5265 %
||T1||/||T2|| : 6.8145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.663218 |
| 1 1 | 3 4 | 171 | | -0.609431 |
| 1 1 | 7 4 | 175 | | -0.298648 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.029693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.197881
Printed all double excitations greater than 0.029038
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
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= 0.378289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2684475917 7.3048305580
2 0.3415788610 9.2948336246
3 0.3771386319 10.2624642138
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.397947345788822
@@ 2 2 -106.324816076490904
@@ 2 3 -106.289256305560983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3919 %
Double Excitation Contribution : 8.6081 %
||T1||/||T2|| : 3.2584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.758825 |
| 2 1 | 2 4 | 95 | | 0.520417 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.066849 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.079215 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.086914 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.075944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9331
Printed all single excitations greater than 0.191198
Printed all double excitations greater than 0.058679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3768 %
Double Excitation Contribution : 8.6232 %
||T1||/||T2|| : 3.2552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.544828 |
| 2 1 | 2 4 | 95 | | 0.718627 |
| 2 1 | 4 4 | 97 | | 0.288254 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.063684 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.061213 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.073612 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.079968 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.069274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.191182
Printed all double excitations greater than 0.058731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6207 %
Double Excitation Contribution : 8.3793 %
||T1||/||T2|| : 3.3067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 96 | | 0.922329 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.074517 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.088064 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.100032 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.091284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.191437
Printed all double excitations greater than 0.057894
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= 0.377139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268448 7.304851
2 0.341579 9.294845
3 0.377140 10.262509
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.289254654373423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3920 %
Double Excitation Contribution : 8.6080 %
||T1||/||T2|| : 3.2584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.758824 |
| 2 1 | 2 4 | 95 | | 0.520418 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.066847 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.079214 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.086912 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.075944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9331
Printed all single excitations greater than 0.191198
Printed all double excitations greater than 0.058679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3768 %
Double Excitation Contribution : 8.6232 %
||T1||/||T2|| : 3.2552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.544827 |
| 2 1 | 2 4 | 95 | | 0.718627 |
| 2 1 | 4 4 | 97 | | 0.288255 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.063682 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.061213 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.073613 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.079968 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.069274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.191182
Printed all double excitations greater than 0.058731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6237 %
Double Excitation Contribution : 8.3763 %
||T1||/||T2|| : 3.3073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 96 | | 0.922348 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.074491 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.088038 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.100009 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.091273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.191441
Printed all double excitations greater than 0.057884
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= 0.341579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268471 7.305476
2 0.341604 9.295526
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.324790638528398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5041 %
Double Excitation Contribution : 8.4959 %
||T1||/||T2|| : 3.2818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.759309 |
| 2 1 | 2 4 | 95 | | 0.520741 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.065881 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.078149 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.086010 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.075546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.191316
Printed all double excitations greater than 0.058295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4890 %
Double Excitation Contribution : 8.5110 %
||T1||/||T2|| : 3.2786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.545244 |
| 2 1 | 2 4 | 95 | | 0.719045 |
| 2 1 | 4 4 | 97 | | 0.288335 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.062966 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.060440 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.072784 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.079260 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.068952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.191300
Printed all double excitations greater than 0.058347
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268515 7.306666
Converged root to diff. -0.000044 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.397879896526703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7100 %
Double Excitation Contribution : 8.2900 %
||T1||/||T2|| : 3.3261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.760277 |
| 2 1 | 2 4 | 95 | | 0.521169 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.064131 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.076203 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.084340 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.074800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.191531
Printed all double excitations greater than 0.057585
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
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= 0.376508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2666975489 7.2572094720
2 0.3402632346 9.2590336099
3 0.3758987234 10.2287245864
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.399697388553037
@@ 2 2 -106.326131702863336
@@ 2 3 -106.290496214092514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1675 %
Double Excitation Contribution (+/-): 0.6264 % / 2.2061 %
||T1||/||T2|| : 5.8570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.768766 |
| 2 1 | 2 4 | 95 | | 0.546488 |
| 2 1 | 4 4 | 97 | | 0.209353 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.039656 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.043747 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.038468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.197147
Printed all double excitations greater than 0.033660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0697 %
Double Excitation Contribution (+/-): 0.6835 % / 2.2467 %
||T1||/||T2|| : 5.7556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.579524 |
| 2 1 | 2 4 | 95 | | 0.723798 |
| 2 1 | 4 4 | 97 | | 0.305783 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.035785 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.039500 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.034881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197048
Printed all double excitations greater than 0.034236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1936 %
Double Excitation Contribution (+/-): 0.6505 % / 2.1559 %
||T1||/||T2|| : 5.8849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 96 | | 0.947121 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.037794 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.044670 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.050382 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.046266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.197174
Printed all double excitations greater than 0.033505
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= 0.375899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266692 7.257060
2 0.340258 9.258879
3 0.375893 10.228580
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.290501519376448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1675 %
Double Excitation Contribution (+/-): 0.6264 % / 2.2061 %
||T1||/||T2|| : 5.8570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.768772 |
| 2 1 | 2 4 | 95 | | 0.546482 |
| 2 1 | 4 4 | 97 | | 0.209350 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.039656 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.043747 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.038468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.197147
Printed all double excitations greater than 0.033660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0697 %
Double Excitation Contribution (+/-): 0.6835 % / 2.2467 %
||T1||/||T2|| : 5.7556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.579515 |
| 2 1 | 2 4 | 95 | | 0.723803 |
| 2 1 | 4 4 | 97 | | 0.305785 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.035786 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.039501 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.034881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197048
Printed all double excitations greater than 0.034236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1936 %
Double Excitation Contribution (+/-): 0.6505 % / 2.1559 %
||T1||/||T2|| : 5.8849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 96 | | 0.947121 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.037794 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.044670 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.050382 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.046266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.197174
Printed all double excitations greater than 0.033505
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= 0.340258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266705 7.257407
2 0.340279 9.259463
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.326115933241056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2057 %
Double Excitation Contribution (+/-): 0.6191 % / 2.1752 %
||T1||/||T2|| : 5.8980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.768870 |
| 2 1 | 2 4 | 95 | | 0.546667 |
| 2 1 | 4 4 | 97 | | 0.209398 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.039093 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.043274 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.038250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.197186
Printed all double excitations greater than 0.033433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1093 %
Double Excitation Contribution (+/-): 0.6750 % / 2.2157 %
||T1||/||T2|| : 5.7960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.579804 |
| 2 1 | 2 4 | 95 | | 0.723849 |
| 2 1 | 4 4 | 97 | | 0.305760 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.035337 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.039120 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.034705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197088
Printed all double excitations greater than 0.034004
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266731 7.258110
Converged root to diff. -0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.399664290481041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2769 %
Double Excitation Contribution (+/-): 0.6055 % / 2.1176 %
||T1||/||T2|| : 5.9769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.769151 |
| 2 1 | 2 4 | 95 | | 0.546818 |
| 2 1 | 4 4 | 97 | | 0.209485 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.038050 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.042386 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.037837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.033004
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
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= 0.378289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2684475917 7.3048305580
2 0.3415788610 9.2948336246
3 0.3771386319 10.2624642138
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.397947345788822
@@ 3 2 -106.324816076490919
@@ 3 3 -106.289256305560897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3919 %
Double Excitation Contribution : 8.6081 %
||T1||/||T2|| : 3.2584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.758825 |
| 3 1 | 2 4 | 95 | | 0.520417 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.066849 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.079215 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.086914 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.075944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9331
Printed all single excitations greater than 0.191198
Printed all double excitations greater than 0.058679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3768 %
Double Excitation Contribution : 8.6232 %
||T1||/||T2|| : 3.2552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.544828 |
| 3 1 | 2 4 | 95 | | 0.718627 |
| 3 1 | 4 4 | 97 | | 0.288254 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.063684 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.061213 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.073612 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.079968 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.069274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.191182
Printed all double excitations greater than 0.058731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6207 %
Double Excitation Contribution : 8.3793 %
||T1||/||T2|| : 3.3067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 96 | | 0.922329 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.074517 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.088064 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.100032 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.091284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.191437
Printed all double excitations greater than 0.057894
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= 0.377139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268448 7.304851
2 0.341579 9.294845
3 0.377140 10.262509
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.289254654373337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3920 %
Double Excitation Contribution : 8.6080 %
||T1||/||T2|| : 3.2584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.758824 |
| 3 1 | 2 4 | 95 | | 0.520418 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.066847 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.079214 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.086912 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.075944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9331
Printed all single excitations greater than 0.191198
Printed all double excitations greater than 0.058679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3768 %
Double Excitation Contribution : 8.6232 %
||T1||/||T2|| : 3.2552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.544827 |
| 3 1 | 2 4 | 95 | | 0.718627 |
| 3 1 | 4 4 | 97 | | 0.288255 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.063682 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.061213 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.073613 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.079968 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.069274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.191182
Printed all double excitations greater than 0.058731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6237 %
Double Excitation Contribution : 8.3763 %
||T1||/||T2|| : 3.3073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 96 | | 0.922348 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.074491 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.088038 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.100009 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.091273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.191441
Printed all double excitations greater than 0.057884
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= 0.341579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268471 7.305476
2 0.341604 9.295526
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.324790638528413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5041 %
Double Excitation Contribution : 8.4959 %
||T1||/||T2|| : 3.2818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.759309 |
| 3 1 | 2 4 | 95 | | 0.520741 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.065881 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.078149 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.086010 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.075546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.191316
Printed all double excitations greater than 0.058295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4890 %
Double Excitation Contribution : 8.5110 %
||T1||/||T2|| : 3.2786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.545244 |
| 3 1 | 2 4 | 95 | | 0.719045 |
| 3 1 | 4 4 | 97 | | 0.288335 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.062966 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.060440 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.072784 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.079260 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.068952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.191300
Printed all double excitations greater than 0.058347
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268515 7.306666
Converged root to diff. -0.000044 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.397879896526703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7100 %
Double Excitation Contribution : 8.2900 %
||T1||/||T2|| : 3.3261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.760277 |
| 3 1 | 2 4 | 95 | | 0.521169 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.064131 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.076203 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.084340 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.074800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.191531
Printed all double excitations greater than 0.057585
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
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= 0.376508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2666975489 7.2572094720
2 0.3402632346 9.2590336099
3 0.3758987234 10.2287245864
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.399697388553037
@@ 3 2 -106.326131702863350
@@ 3 3 -106.290496214092428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1675 %
Double Excitation Contribution (+/-): 0.6264 % / 2.2061 %
||T1||/||T2|| : 5.8570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.768766 |
| 3 1 | 2 4 | 95 | | 0.546488 |
| 3 1 | 4 4 | 97 | | 0.209353 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.039656 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.043747 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.038468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.197147
Printed all double excitations greater than 0.033660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0697 %
Double Excitation Contribution (+/-): 0.6835 % / 2.2467 %
||T1||/||T2|| : 5.7556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.579524 |
| 3 1 | 2 4 | 95 | | 0.723798 |
| 3 1 | 4 4 | 97 | | 0.305783 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.035785 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.039500 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.034881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197048
Printed all double excitations greater than 0.034236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1936 %
Double Excitation Contribution (+/-): 0.6505 % / 2.1559 %
||T1||/||T2|| : 5.8849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 96 | | 0.947121 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.037794 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.044670 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.050382 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.046266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.197174
Printed all double excitations greater than 0.033505
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= 0.375899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266692 7.257060
2 0.340258 9.258879
3 0.375893 10.228580
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.290501519376363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1675 %
Double Excitation Contribution (+/-): 0.6264 % / 2.2061 %
||T1||/||T2|| : 5.8570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.768772 |
| 3 1 | 2 4 | 95 | | 0.546482 |
| 3 1 | 4 4 | 97 | | 0.209350 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.039656 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.043747 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.038468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.197147
Printed all double excitations greater than 0.033660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0697 %
Double Excitation Contribution (+/-): 0.6835 % / 2.2467 %
||T1||/||T2|| : 5.7556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.579515 |
| 3 1 | 2 4 | 95 | | 0.723803 |
| 3 1 | 4 4 | 97 | | 0.305785 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.035786 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.039501 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.034881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197048
Printed all double excitations greater than 0.034236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1936 %
Double Excitation Contribution (+/-): 0.6505 % / 2.1559 %
||T1||/||T2|| : 5.8849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 96 | | 0.947121 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.037794 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.044670 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.050382 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.046266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.197174
Printed all double excitations greater than 0.033505
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= 0.340258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266705 7.257407
2 0.340279 9.259463
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.326115933241084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2057 %
Double Excitation Contribution (+/-): 0.6191 % / 2.1752 %
||T1||/||T2|| : 5.8980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.768870 |
| 3 1 | 2 4 | 95 | | 0.546667 |
| 3 1 | 4 4 | 97 | | 0.209398 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.039093 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.043274 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.038250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.197186
Printed all double excitations greater than 0.033433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1093 %
Double Excitation Contribution (+/-): 0.6750 % / 2.2157 %
||T1||/||T2|| : 5.7960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.579804 |
| 3 1 | 2 4 | 95 | | 0.723849 |
| 3 1 | 4 4 | 97 | | 0.305760 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.035337 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.039120 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.034705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197088
Printed all double excitations greater than 0.034004
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266731 7.258110
Converged root to diff. -0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.399664290481041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2769 %
Double Excitation Contribution (+/-): 0.6055 % / 2.1176 %
||T1||/||T2|| : 5.9769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.769151 |
| 3 1 | 2 4 | 95 | | 0.546818 |
| 3 1 | 4 4 | 97 | | 0.209485 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.038050 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.042386 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.037837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.033004
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
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= 0.480396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3717820331 10.1167037437
2 0.4764515910 12.9649073001
3 0.4781374595 13.0107821165
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.294612904437869
@@ 4 2 -106.189943346492299
@@ 4 3 -106.188257477958999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1908 %
Double Excitation Contribution : 8.8092 %
||T1||/||T2|| : 3.2174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.938700 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.081692 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.096728 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.106321 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.093355 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | -0.060800 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | -0.060800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.190988
Printed all double excitations greater than 0.059361
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6337 %
Double Excitation Contribution : 8.3663 %
||T1||/||T2|| : 3.3095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.538924 |
| 2 3 | 2 1 | 97 | | 0.364023 |
| 3 2 | 1 1 | 65 | | 0.538924 |
| 3 2 | 2 1 | 66 | | 0.364023 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.058086 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.058086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9234
Printed all single excitations greater than 0.191451
Printed all double excitations greater than 0.057849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7530 %
Double Excitation Contribution : 8.2470 %
||T1||/||T2|| : 3.3355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.543198 |
| 2 3 | 2 1 | 97 | | 0.360161 |
| 3 2 | 1 1 | 65 | | -0.543198 |
| 3 2 | 2 1 | 66 | | -0.360161 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.058591 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.058591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9254
Printed all single excitations greater than 0.191576
Printed all double excitations greater than 0.057435
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= 0.478137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371788 10.116868
2 0.476458 12.965081
3 0.478144 13.010959
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.188250995599120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1981 %
Double Excitation Contribution : 8.8019 %
||T1||/||T2|| : 3.2189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.938742 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.081629 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.096662 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.106266 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.093327 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | -0.060772 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | -0.060772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.190995
Printed all double excitations greater than 0.059336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6414 %
Double Excitation Contribution : 8.3586 %
||T1||/||T2|| : 3.3111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.538959 |
| 2 3 | 2 1 | 97 | | 0.364027 |
| 3 2 | 1 1 | 65 | | 0.538959 |
| 3 2 | 2 1 | 66 | | 0.364027 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.058046 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.058046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9234
Printed all single excitations greater than 0.191459
Printed all double excitations greater than 0.057823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7608 %
Double Excitation Contribution : 8.2392 %
||T1||/||T2|| : 3.3372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.543233 |
| 2 3 | 2 1 | 97 | | 0.360167 |
| 3 2 | 1 1 | 65 | | -0.543233 |
| 3 2 | 2 1 | 66 | | -0.360167 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.058551 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.058551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9255
Printed all single excitations greater than 0.191584
Printed all double excitations greater than 0.057408
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= 0.476458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371787 10.116851
2 0.476460 12.965133
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.189935054754699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2043 %
Double Excitation Contribution : 8.7957 %
||T1||/||T2|| : 3.2201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.938776 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.081566 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.096595 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.106209 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.093304 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | -0.060749 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | -0.060749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.191002
Printed all double excitations greater than 0.059315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6481 %
Double Excitation Contribution : 8.3519 %
||T1||/||T2|| : 3.3126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.538985 |
| 2 3 | 2 1 | 97 | | 0.364031 |
| 3 2 | 1 1 | 65 | | 0.538985 |
| 3 2 | 2 1 | 66 | | 0.364031 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.058002 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.058002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9235
Printed all single excitations greater than 0.191466
Printed all double excitations greater than 0.057799
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.371787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371850 10.118561
Converged root to diff. -0.000063 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.294544638037621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5302 %
Double Excitation Contribution : 8.4698 %
||T1||/||T2|| : 3.2874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.940458 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.078359 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.093086 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.103215 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.091963 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | -0.059562 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | -0.059562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.191343
Printed all double excitations greater than 0.058206
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
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= 0.479986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3720450410 10.1238605547
2 0.4736273217 12.8880550234
3 0.4777858412 13.0012140948
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.294349896467409
@@ 4 2 -106.192767615778990
@@ 4 3 -106.188609096296446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9384 %
Double Excitation Contribution (+/-): 0.7253 % / 2.3363 %
||T1||/||T2|| : 5.6269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.968113 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.042081 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.049835 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.054769 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.048086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.196915
Printed all double excitations greater than 0.034995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7633 %
Double Excitation Contribution (+/-): 1.1352 % / 2.1015 %
||T1||/||T2|| : 5.4677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.538281 |
| 2 3 | 2 1 | 97 | | 0.384720 |
| 3 2 | 1 1 | 65 | | 0.538281 |
| 3 2 | 2 1 | 66 | | 0.384720 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.007336 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007588 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.015578 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.011850 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.020328 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.016111 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.014749 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012070 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.008916 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.013826 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.008532 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.010536 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.014633 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.017544 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.012189 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.013857 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.010272 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.012099 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008365 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009793 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.007611 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010320 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.007643 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.014139 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.010508 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010793 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.008308 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.027246 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.028975 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.021063 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.023184 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009930 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.011343 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.008089 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.009248 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.013826 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.010536 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.017544 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.013857 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.012099 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009793 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.014753 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.015732 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | 0.017540 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | -0.018810 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.017904 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.019388 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.013682 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.015208 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.007611 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008308 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.022636 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.023375 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | 0.008321 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.008665 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | 0.026447 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | -0.027578 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.027246 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.028975 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.021063 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.023184 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009930 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.011343 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.008850 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008454 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.012203 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.007488 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.008788 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007542 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.009055 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.007336 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007588 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.015578 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.011850 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.020328 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.016111 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.014749 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012070 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008916 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.008850 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.012203 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.008788 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.009055 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.008089 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.009248 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.014753 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.015732 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | 0.017540 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | -0.018810 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.017904 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.019388 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.013682 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.015208 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.022636 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.023375 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | 0.008321 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.008665 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.026447 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.027578 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010320 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.007643 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.014139 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.010508 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010793 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.008532 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.014633 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008454 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.012189 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.007488 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.010272 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007542 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.196737
Printed all double excitations greater than 0.007196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6494 %
Double Excitation Contribution (+/-): 1.1763 % / 2.1743 %
||T1||/||T2|| : 5.3708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.555814 |
| 2 3 | 2 1 | 97 | | 0.371130 |
| 3 2 | 1 1 | 65 | | -0.555814 |
| 3 2 | 2 1 | 66 | | -0.371130 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.007595 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007844 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.007815 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.016468 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.012405 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021176 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.016726 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.015290 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.012496 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009567 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014397 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.009059 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.010962 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015467 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018181 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.012851 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.014350 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.010811 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.012476 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.008792 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.010097 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007354 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.010829 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.007734 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014038 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.010290 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.010567 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008077 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.028254 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.030003 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.021809 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.023997 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.010270 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.011729 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.008358 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.009556 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.014397 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.010962 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018181 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.014350 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.012476 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010097 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.014354 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.015236 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | 0.017062 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | -0.018216 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.017379 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.018775 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.013233 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.014714 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.007354 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008077 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.023491 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.024207 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | -0.008639 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.008979 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.027441 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.028553 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.028254 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.030003 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.021809 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.023997 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.010270 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011729 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.008747 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008604 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.011930 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.007534 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.008487 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.007685 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.008746 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.007595 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007844 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.007815 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.016468 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.012405 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.021176 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.016726 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.015290 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012496 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009567 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.008747 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.011930 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.008487 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.008746 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.008358 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.009556 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | 0.014354 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | -0.015236 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | -0.017062 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | 0.018216 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.017379 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.018775 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.013233 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.014714 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.023491 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.024207 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | 0.008639 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.008979 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.027441 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.028553 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010829 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.007734 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.014038 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.010290 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010567 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.009059 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.015467 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008604 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.012851 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.007534 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.010811 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007685 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.196621
Printed all double excitations greater than 0.007322
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= 0.477786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372023 10.123265
2 0.473635 12.888264
3 0.477795 13.001475
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.188599506613883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9384 %
Double Excitation Contribution (+/-): 0.7253 % / 2.3363 %
||T1||/||T2|| : 5.6269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.968113 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.042081 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.049835 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.054769 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.048086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.196915
Printed all double excitations greater than 0.034995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7668 %
Double Excitation Contribution (+/-): 1.1338 % / 2.0994 %
||T1||/||T2|| : 5.4708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.538300 |
| 2 3 | 2 1 | 97 | | 0.384723 |
| 3 2 | 1 1 | 65 | | 0.538300 |
| 3 2 | 2 1 | 66 | | 0.384723 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.007335 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007586 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.015569 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.011845 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.020319 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.016106 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.014744 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012068 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.008910 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.013816 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.008527 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.010531 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.014625 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.017535 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.012185 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.013852 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.010267 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.012095 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008363 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009792 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.007609 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010315 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.007639 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.014133 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.010505 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010790 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.008307 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.027225 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.028955 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.021054 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.023175 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009928 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.011340 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.008087 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.009246 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.013816 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.010531 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.017535 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.013852 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.012095 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009792 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.014739 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.015717 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | 0.017525 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | -0.018794 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.017892 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.019375 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.013677 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.015203 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.007609 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008307 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.022610 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.023350 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | 0.008312 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.008656 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | 0.026421 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | -0.027553 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.027225 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.028955 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.021054 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.023175 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009928 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.011340 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.008844 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008450 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.012197 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.007485 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.008786 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007539 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.009052 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.007335 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007586 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.015569 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.011845 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.020319 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.016106 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.014744 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012068 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008910 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.008844 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.012197 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.008786 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.009052 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.008087 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.009246 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.014739 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.015717 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | 0.017525 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | -0.018794 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.017892 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.019375 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.013677 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.015203 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.022610 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.023350 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | 0.008312 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.008656 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.026421 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.027553 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010315 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.007639 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.014133 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.010505 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010790 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.008527 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.014625 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008450 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.012185 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.007485 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.010267 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007539 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.196740
Printed all double excitations greater than 0.007192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6530 %
Double Excitation Contribution (+/-): 1.1748 % / 2.1721 %
||T1||/||T2|| : 5.3738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.555840 |
| 2 3 | 2 1 | 97 | | 0.371117 |
| 3 2 | 1 1 | 65 | | -0.555840 |
| 3 2 | 2 1 | 66 | | -0.371117 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.007594 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007843 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.007809 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.016457 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.012398 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021166 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.016722 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.015287 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.012494 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009557 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014385 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.009051 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.010954 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015457 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018171 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.012845 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.014344 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.010807 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.012472 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.008790 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.010096 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007352 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.010823 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.007731 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014033 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.010287 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.010565 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008076 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.028230 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.029978 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.021800 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.023986 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.010269 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.011727 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.008358 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.009555 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.014385 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.010954 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018171 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.014344 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.012472 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010096 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.014344 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.015222 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | 0.017052 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | -0.018201 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.017371 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.018761 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.013228 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.014707 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.007352 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008076 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.023466 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.024180 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | -0.008631 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.008970 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.027413 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.028524 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.028230 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.029978 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.021800 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.023986 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.010269 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011727 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.008742 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008599 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.011925 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.007530 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.008485 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.007682 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.008744 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.007594 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007843 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.007809 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.016457 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.012398 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.021166 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.016722 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.015287 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012494 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009557 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.008742 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.011925 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.008485 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.008744 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.008358 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.009555 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | 0.014344 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | -0.015222 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | -0.017052 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | 0.018201 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.017371 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.018761 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.013228 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.014707 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.023466 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.024180 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | 0.008631 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.008970 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.027413 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.028524 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010823 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.007731 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.014033 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.010287 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010565 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.009051 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.015457 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008599 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.012845 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.007530 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.010807 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007682 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.196625
Printed all double excitations greater than 0.007318
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= 0.473635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372061 10.124287
2 0.473648 12.888612
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.192747147786875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9459 %
Double Excitation Contribution (+/-): 0.7236 % / 2.3306 %
||T1||/||T2|| : 5.6341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.968155 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.041981 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.049730 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.054681 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.048041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.196922
Printed all double excitations greater than 0.034952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7741 %
Double Excitation Contribution (+/-): 1.1306 % / 2.0953 %
||T1||/||T2|| : 5.4771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.538333 |
| 2 3 | 2 1 | 97 | | 0.384727 |
| 3 2 | 1 1 | 65 | | 0.538333 |
| 3 2 | 2 1 | 66 | | 0.384727 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.007332 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007585 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.015549 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.011832 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.020301 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.016097 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.014738 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012066 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.008896 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.013796 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.008515 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.010518 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.014608 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.017518 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.012175 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.013843 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.010261 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.012088 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008361 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009790 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.007606 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010303 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.007632 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.014123 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.010500 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010785 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.008305 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.027177 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.028909 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.021033 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.023154 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009923 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.011335 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.008085 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.009244 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.013796 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.010518 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.017518 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.013843 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.012088 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009790 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.014707 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.015688 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | 0.017491 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | -0.018763 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.017865 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.019349 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.013665 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.015191 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.007606 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008305 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.022553 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.023297 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | 0.008294 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.008639 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | 0.026361 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | -0.027496 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.027177 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.028909 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.021033 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.023154 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009923 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.011335 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.008832 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008441 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.012187 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.007479 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.008780 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007534 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.009048 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.007332 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007585 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.015549 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.011832 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.020301 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.016097 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.014738 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012066 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008896 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.008832 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.012187 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.008780 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.009048 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.008085 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.009244 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.014707 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.015688 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | 0.017491 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | -0.018763 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.017865 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.019349 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.013665 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.015191 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.022553 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.023297 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | 0.008294 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.008639 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.026361 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.027496 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010303 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.007632 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.014123 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.010500 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010785 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.008515 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.014608 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008441 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.012175 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.007479 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.010261 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007534 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.196748
Printed all double excitations greater than 0.007184
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.372061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372108 10.125584
Converged root to diff. -0.000048 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.294286566366779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0614 %
Double Excitation Contribution (+/-): 0.6985 % / 2.2401 %
||T1||/||T2|| : 5.7472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.968724 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.040279 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.047868 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.053110 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.047318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.197040
Printed all double excitations greater than 0.034285
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.2740190389
Total MP2 energy: -106.6545818246
Total CC2 energy: -106.6593607920
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1688720 | 4.59524 | 37063.130 | 91.79 |
| ^1A1 | 2 | 0.2418904 | 6.58217 | 53088.808 | 91.78 |
| ^1A1 | 3 | 0.2719758 | 7.40084 | 59691.787 | 92.05 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1625429 | 4.42302 | 35674.048 | 97.96 |
| ^3A1 | 2 | 0.2399989 | 6.53070 | 52673.669 | 97.27 |
| ^3A1 | 3 | 0.2702656 | 7.35430 | 59316.437 | 96.90 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2370643 | 6.45085 | 52029.596 | 91.89 |
| ^1B1 | 2 | 0.3066103 | 8.34329 | 67293.179 | 91.64 |
| ^1B1 | 3 | 0.3464024 | 9.42609 | 76026.538 | 92.15 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2363566 | 6.43159 | 51874.276 | 97.24 |
| ^3B1 | 2 | 0.3058883 | 8.32364 | 67134.723 | 97.10 |
| ^3B1 | 3 | 0.3458556 | 9.41121 | 75906.527 | 97.30 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2370643 | 6.45085 | 52029.596 | 91.89 |
| ^1B2 | 2 | 0.3066103 | 8.34329 | 67293.179 | 91.64 |
| ^1B2 | 3 | 0.3464024 | 9.42609 | 76026.538 | 92.15 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2363566 | 6.43159 | 51874.276 | 97.24 |
| ^3B2 | 2 | 0.3058883 | 8.32364 | 67134.723 | 97.10 |
| ^3B2 | 3 | 0.3458556 | 9.41121 | 75906.527 | 97.30 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3393042 | 9.23294 | 74468.663 | 92.02 |
| ^1A2 | 2 | 0.4441906 | 12.08704 | 97488.563 | 92.27 |
| ^1A2 | 3 | 0.4455180 | 12.12316 | 97779.900 | 92.37 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3397977 | 9.24637 | 74576.979 | 97.15 |
| ^3A2 | 2 | 0.4425856 | 12.04337 | 97136.313 | 97.00 |
| ^3A2 | 3 | 0.4453692 | 12.11911 | 97747.230 | 96.89 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.4904887455
2 ^1A1 -106.4174703823
3 ^1A1 -106.3873849962
1 ^3A1 -106.4968178664
2 ^3A1 -106.4193618936
3 ^3A1 -106.3890952157
1 ^1B1 -106.4222965069
2 ^1B1 -106.3527505040
3 ^1B1 -106.3129583940
1 ^3B1 -106.4230041990
2 ^3B1 -106.3534724856
3 ^3B1 -106.3135052026
1 ^1B2 -106.4222965069
2 ^1B2 -106.3527505040
3 ^1B2 -106.3129583940
1 ^3B2 -106.4230041990
2 ^3B2 -106.3534724856
3 ^3B2 -106.3135052026
1 ^1A2 -106.3200565957
2 ^1A2 -106.2151702097
3 ^1A2 -106.2138427847
1 ^3A2 -106.3195630700
2 ^3A2 -106.2167751786
3 ^3A2 -106.2139916394
Total SCF energy: -106.2740190389
Total RSTAR energy: -106.6593607920
Total CCSD energy: -106.6558474938
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1989015 | 5.41239 | 43653.834 | 95.11 |
| ^1A1 | 2 | 0.2766380 | 7.52770 | 60715.033 | 95.30 |
| ^1A1 | 3 | 0.3117691 | 8.48367 | 68425.401 | 95.60 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1822393 | 4.95898 | 39996.893 | 98.70 |
| ^3A1 | 2 | 0.2710417 | 7.37542 | 59486.772 | 98.53 |
| ^3A1 | 3 | 0.3095936 | 8.42447 | 67947.937 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2694857 | 7.33308 | 59145.273 | 95.42 |
| ^1B1 | 2 | 0.3427900 | 9.32779 | 75233.705 | 95.42 |
| ^1B1 | 3 | 0.3782892 | 10.29377 | 83024.882 | 95.38 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2671321 | 7.26903 | 58628.718 | 98.52 |
| ^3B1 | 2 | 0.3411156 | 9.28223 | 74866.223 | 98.49 |
| ^3B1 | 3 | 0.3765084 | 10.24531 | 82634.040 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2694857 | 7.33308 | 59145.273 | 95.42 |
| ^1B2 | 2 | 0.3427900 | 9.32779 | 75233.705 | 95.42 |
| ^1B2 | 3 | 0.3782892 | 10.29377 | 83024.882 | 95.38 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2671321 | 7.26903 | 58628.718 | 98.52 |
| ^3B2 | 2 | 0.3411156 | 9.28223 | 74866.223 | 98.49 |
| ^3B2 | 3 | 0.3765084 | 10.24531 | 82634.040 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3730334 | 10.15075 | 81871.363 | 95.42 |
| ^1A2 | 2 | 0.4787601 | 13.02773 | 105075.702 | 95.65 |
| ^1A2 | 3 | 0.4803960 | 13.07224 | 105434.725 | 95.79 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3731586 | 10.15416 | 81898.845 | 98.45 |
| ^3A2 | 2 | 0.4752846 | 12.93315 | 104312.914 | 98.54 |
| ^3A2 | 3 | 0.4799864 | 13.06109 | 105344.830 | 98.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.4569459907
2 ^1A1 -106.3792094455
3 ^1A1 -106.3440784249
1 ^3A1 -106.4736082390
2 ^3A1 -106.3848058172
3 ^3A1 -106.3462539106
1 ^1B1 -106.3863617986
2 ^1B1 -106.3130575084
3 ^1B1 -106.2775582934
1 ^3B1 -106.3887153948
2 ^3B1 -106.3147318795
3 ^3B1 -106.2793390993
1 ^1B2 -106.3863617986
2 ^1B2 -106.3130575084
3 ^1B2 -106.2775582934
1 ^3B2 -106.3887153948
2 ^3B2 -106.3147318795
3 ^3B2 -106.2793390993
1 ^1A2 -106.2828141117
2 ^1A2 -106.1770873629
3 ^1A2 -106.1754515345
1 ^3A2 -106.2826888944
2 ^3A2 -106.1805628814
3 ^3A2 -106.1758611279
Total SCF energy: -106.2740190389
Total RSTAR energy: -106.6558474938
Total CC3 energy: -106.6663949375
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1960583 | 5.33502 | 43029.831 | 90.94 |
| ^1A1 | 2 | 0.2749082 | 7.48063 | 60335.377 | 91.44 |
| ^1A1 | 3 | 0.3105023 | 8.44920 | 68147.378 | 91.94 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1841309 | 5.01046 | 40412.056 | 97.89 |
| ^3A1 | 2 | 0.2709151 | 7.37198 | 59458.995 | 97.27 |
| ^3A1 | 3 | 0.3085827 | 8.39696 | 67726.069 | 97.01 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2685150 | 7.30667 | 58932.239 | 91.71 |
| ^1B1 | 2 | 0.3416043 | 9.29553 | 74973.477 | 91.49 |
| ^1B1 | 3 | 0.3771403 | 10.26251 | 82772.724 | 91.62 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2667306 | 7.25811 | 58540.610 | 97.28 |
| ^3B1 | 2 | 0.3402790 | 9.25946 | 74682.608 | 97.11 |
| ^3B1 | 3 | 0.3758934 | 10.22858 | 82499.069 | 97.19 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2685150 | 7.30667 | 58932.239 | 91.71 |
| ^1B2 | 2 | 0.3416043 | 9.29553 | 74973.477 | 91.49 |
| ^1B2 | 3 | 0.3771403 | 10.26251 | 82772.724 | 91.62 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2667306 | 7.25811 | 58540.610 | 97.28 |
| ^3B2 | 2 | 0.3402790 | 9.25946 | 74682.608 | 97.11 |
| ^3B2 | 3 | 0.3758934 | 10.22858 | 82499.069 | 97.19 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3718503 | 10.11856 | 81611.707 | 91.53 |
| ^1A2 | 2 | 0.4764599 | 12.96513 | 104570.856 | 91.65 |
| ^1A2 | 3 | 0.4781439 | 13.01096 | 104940.464 | 91.76 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3721084 | 10.12558 | 81668.347 | 97.06 |
| ^3A2 | 2 | 0.4736478 | 12.88861 | 103953.673 | 96.77 |
| ^3A2 | 3 | 0.4777954 | 13.00148 | 104863.975 | 96.65 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.4703365988
2 ^1A1 -106.3914867292
3 ^1A1 -106.3558926321
1 ^3A1 -106.4822640615
2 ^3A1 -106.3954798194
3 ^3A1 -106.3578122598
1 ^1B1 -106.3978798965
2 ^1B1 -106.3247906385
3 ^1B1 -106.2892546544
1 ^3B1 -106.3996642905
2 ^3B1 -106.3261159332
3 ^3B1 -106.2905015194
1 ^1B2 -106.3978798965
2 ^1B2 -106.3247906385
3 ^1B2 -106.2892546544
1 ^3B2 -106.3996642905
2 ^3B2 -106.3261159332
3 ^3B2 -106.2905015194
1 ^1A2 -106.2945446380
2 ^1A2 -106.1899350548
3 ^1A2 -106.1882509956
1 ^3A2 -106.2942865664
2 ^3A2 -106.1927471478
3 ^3A2 -106.1885995066
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 89975.513 22650.257
Date and time (Linux) : Thu Jan 23 04:34:07 2020
Host name : cribbar001
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 24 hours 59 minutes 44 seconds
Total wall time used in DALTON: 6 hours 17 minutes 33 seconds
Date and time (Linux) : Thu Jan 23 04:34:07 2020
Host name : cribbar001
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